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NCID-ZINC01585612

 MMsINC code: MMs02241950
Type: Tautomer
Formula: C20H17N9
SMILES:   [nH]1c2cc(ccc2cc1-c1ccc(Nc2nc(nc(n2)N)N)cc1)-c1[nH]ccn1
InChI:   InChI=1/C20H17N9/c21-18-27-19(22)29-20(28-18)25-14-5-3-11(4-6-14)15-9-12-1-2-13(10-16(12)26-15)17-23-7-8-24-17/h1-10,26H,(H,23,24)(H5,21,22,25,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.419 g/mol  logS: -7.29246  SlogP: 3.318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108137  Sterimol/B1: 2.1229  Sterimol/B2: 3.82505  Sterimol/B3: 4.21725
  Sterimol/B4: 5.0848  Sterimol/L: 22.6185 
 
 Surface and Volume Properties
  Accessible surface: 659.632  Positive charged surface: 424.637  Negative charged surface: 230.096  Volume: 352.25
  Hydrophobic surface: 352.411  Hydrophilic surface: 307.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02241949
NCID-ZINC01585612