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IBS-ZINC06624126

 MMsINC code: MMs01958100
Type: Neutral
Formula: C16H14N6O2
SMILES:   OC(=O)C(Nc1ncnc2[nH]cnc12)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H14N6O2/c23-16(24)12(5-9-6-17-11-4-2-1-3-10(9)11)22-15-13-14(19-7-18-13)20-8-21-15/h1-4,6-8,12,17H,5H2,(H,23,24)(H2,18,19,20,21,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.328 g/mol  logS: -3.69477  SlogP: 1.94197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22773  Sterimol/B1: 2.26241  Sterimol/B2: 3.03798  Sterimol/B3: 5.43687
  Sterimol/B4: 8.88426  Sterimol/L: 11.4013 
 
 Surface and Volume Properties
  Accessible surface: 530.194  Positive charged surface: 365.688  Negative charged surface: 161.71  Volume: 286.5
  Hydrophobic surface: 298.706  Hydrophilic surface: 231.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01958101
IBS-ZINC06624126