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CHEMSTAR-ZINC04018112

 MMsINC code: MMs01088497
Type: Neutral
Formula: C15H22N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N1CCCCC1)N
InChI:   InChI=1/C15H22N6O5/c16-14-18-11-8(12(25)19-14)17-15(20-4-2-1-3-5-20)21(11)13-10(24)9(23)7(6-22)26-13/h7,9-10,13,22-24H,1-6H2,(H3,16,18,19,25)/t7-,9+,10+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.378 g/mol  logS: -1.94896  SlogP: -1.73  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146075  Sterimol/B1: 3.9677  Sterimol/B2: 4.2209  Sterimol/B3: 4.40832
  Sterimol/B4: 7.24579  Sterimol/L: 13.4847 
 
 Surface and Volume Properties
  Accessible surface: 577.015  Positive charged surface: 450.693  Negative charged surface: 126.323  Volume: 319.25
  Hydrophobic surface: 281.359  Hydrophilic surface: 295.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.