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PUBCHEM-ZINC03641660

 MMsINC code: MMs03031438
Type: Neutral
Formula: C13H17N3O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)CN)cc1
InChI:   InChI=1/C13H17N3O2/c1-18-10-2-3-12-11(6-10)9(8-16-12)4-5-15-13(17)7-14/h2-3,6,8,16H,4-5,7,14H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.62412  SlogP: 0.79387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456118  Sterimol/B1: 2.54681  Sterimol/B2: 3.22524  Sterimol/B3: 3.35213
  Sterimol/B4: 7.92653  Sterimol/L: 15.2923 
 
 Surface and Volume Properties
  Accessible surface: 507.984  Positive charged surface: 373.669  Negative charged surface: 129.214  Volume: 242.125
  Hydrophobic surface: 329.667  Hydrophilic surface: 178.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03031439
PUBCHEM-ZINC03641660