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PUBCHEM-ZINC06091598

 MMsINC code: MMs03537627
Type: Neutral
Formula: C11H13N3O2
SMILES:   OC(CN)c1cc(c2[nH]ccc2c1)C(=O)N
InChI:   InChI=1/C11H13N3O2/c12-5-9(15)7-3-6-1-2-14-10(6)8(4-7)11(13)16/h1-4,9,14-15H,5,12H2,(H2,13,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.38928  SlogP: 0.3544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057899  Sterimol/B1: 2.5602  Sterimol/B2: 2.92632  Sterimol/B3: 3.26007
  Sterimol/B4: 7.98253  Sterimol/L: 12.5406 
 
 Surface and Volume Properties
  Accessible surface: 419.395  Positive charged surface: 263.843  Negative charged surface: 150.538  Volume: 204.75
  Hydrophobic surface: 177.954  Hydrophilic surface: 241.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.