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ASINEX-ZINC03252367

 MMsINC code: MMs00288409
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1CO)CCC#N
InChI:   InChI=1/C14H15N3O2/c1-19-13-5-3-11(4-6-13)14-12(10-18)9-17(16-14)8-2-7-15/h3-6,9,18H,2,8,10H2,1H3

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Potential Energy
Epot(MMFF94)=52.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.1908  SlogP: 2.49748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494218  Sterimol/B1: 2.72442  Sterimol/B2: 3.59635  Sterimol/B3: 3.62397
  Sterimol/B4: 6.59836  Sterimol/L: 16.9649 
 
 Surface and Volume Properties
  Accessible surface: 509.434  Positive charged surface: 349.781  Negative charged surface: 159.653  Volume: 252.75
  Hydrophobic surface: 331.74  Hydrophilic surface: 177.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.