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PUBCHEM-ZINC02548295

 MMsINC code: MMs02899154
Type: Neutral
Formula: C12H11N3O2
SMILES:   OC(=O)c1cc2ncnc(NCC=C)c2cc1
InChI:   InChI=1/C12H11N3O2/c1-2-5-13-11-9-4-3-8(12(16)17)6-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,16,17)(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -2.70777  SlogP: 1.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175924  Sterimol/B1: 2.26777  Sterimol/B2: 2.65901  Sterimol/B3: 3.1594
  Sterimol/B4: 6.65492  Sterimol/L: 14.4599 
 
 Surface and Volume Properties
  Accessible surface: 448.6  Positive charged surface: 276.71  Negative charged surface: 166.681  Volume: 215.5
  Hydrophobic surface: 213.104  Hydrophilic surface: 235.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02899155
PUBCHEM-ZINC02548295