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PUBCHEM-ZINC00343559

 MMsINC code: MMs02659743
Type: Neutral
Formula: C12H9N5O2
SMILES:   OC(=O)c1ccc(cc1)-c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C12H9N5O2/c13-9-8-11(15-5-14-9)17-10(16-8)6-1-3-7(4-2-6)12(18)19/h1-5H,(H,18,19)(H3,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.237 g/mol  logS: -4.15914  SlogP: 1.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.18461e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09946  Sterimol/B3: 2.88973
  Sterimol/B4: 4.99377  Sterimol/L: 15.4091 
 
 Surface and Volume Properties
  Accessible surface: 446.648  Positive charged surface: 292.063  Negative charged surface: 154.585  Volume: 223.25
  Hydrophobic surface: 183.384  Hydrophilic surface: 263.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs02659744
PUBCHEM-ZINC00343559