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PUBCHEM-ZINC00795938

 MMsINC code: MMs02738358
Type: Neutral
Formula: C14H11N3O2
SMILES:   OC(=O)c1cc(Nc2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C14H11N3O2/c18-13(19)9-4-3-5-10(8-9)15-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H,18,19)(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -3.99604  SlogP: 3.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217457  Sterimol/B1: 2.43187  Sterimol/B2: 3.14388  Sterimol/B3: 3.97125
  Sterimol/B4: 4.14385  Sterimol/L: 16.1599 
 
 Surface and Volume Properties
  Accessible surface: 468.585  Positive charged surface: 275.44  Negative charged surface: 193.144  Volume: 233.25
  Hydrophobic surface: 302.548  Hydrophilic surface: 166.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02738359
PUBCHEM-ZINC00795938