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CHEMSTAR-ZINC04100250

 MMsINC code: MMs01102452
Type: Neutral
Formula: C17H20N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1NCc1ccccc1)N
InChI:   InChI=1/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)/t9-,11+,12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.384 g/mol  logS: -2.83176  SlogP: -0.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11766  Sterimol/B1: 3.92012  Sterimol/B2: 3.98237  Sterimol/B3: 4.47097
  Sterimol/B4: 6.76471  Sterimol/L: 16.6025 
 
 Surface and Volume Properties
  Accessible surface: 610.685  Positive charged surface: 413.968  Negative charged surface: 196.717  Volume: 339.75
  Hydrophobic surface: 290.146  Hydrophilic surface: 320.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01102453
CHEMSTAR-ZINC04100250