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APOLLO-ZINC00065045

 MMsINC code: MMs00042295
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C12H12N2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.13497  SlogP: 2.18734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404276  Sterimol/B1: 2.25863  Sterimol/B2: 2.39112  Sterimol/B3: 3.07989
  Sterimol/B4: 6.00653  Sterimol/L: 14.2044 
 
 Surface and Volume Properties
  Accessible surface: 433.269  Positive charged surface: 245.858  Negative charged surface: 187.411  Volume: 209.625
  Hydrophobic surface: 318.635  Hydrophilic surface: 114.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00042296
APOLLO-ZINC00065045