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PUBCHEM-ZINC06583675

 MMsINC code: MMs03808908
Type: Tautomer
Formula: C12H13N3O2
SMILES:   O=C(N)C(Cc1c2c([nH]c1)cccc2)C(=O)N
InChI:   InChI=1/C12H13N3O2/c13-11(16)9(12(14)17)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9,15H,5H2,(H2,13,16)(H2,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.02341  SlogP: 0.29717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15143  Sterimol/B1: 2.54753  Sterimol/B2: 3.49458  Sterimol/B3: 3.69028
  Sterimol/B4: 6.29769  Sterimol/L: 12.3304 
 
 Surface and Volume Properties
  Accessible surface: 431.323  Positive charged surface: 263.037  Negative charged surface: 165.516  Volume: 217.125
  Hydrophobic surface: 208.431  Hydrophilic surface: 222.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03808907
PUBCHEM-ZINC06583675