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NCID-ZINC05392853

 MMsINC code: MMs02458497
Type: Neutral
Formula: C17H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(Nc3ccc(cc3)C)c2nc1)N
InChI:   InChI=1/C17H20N6O4/c1-8-2-4-9(5-3-8)20-14-11-15(22-17(18)21-14)23(7-19-11)16-13(26)12(25)10(6-24)27-16/h2-5,7,10,12-13,16,24-26H,6H2,1H3,(H3,18,20,21,22)/t10-,12+,13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.385 g/mol  logS: -3.65866  SlogP: 0.16752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317203  Sterimol/B1: 3.44345  Sterimol/B2: 3.49037  Sterimol/B3: 4.53685
  Sterimol/B4: 4.79276  Sterimol/L: 19.0464 
 
 Surface and Volume Properties
  Accessible surface: 630.414  Positive charged surface: 453.35  Negative charged surface: 177.064  Volume: 330
  Hydrophobic surface: 351.031  Hydrophilic surface: 279.383
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02458498
NCID-ZINC05392853