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ASINEX-ZINC00025035

 MMsINC code: MMs00059363
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)CCCn1c2c(nc1C)cccc2
InChI:   InChI=1/C12H14N2O2/c1-9-13-10-5-2-3-6-11(10)14(9)8-4-7-12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=18.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.77041  SlogP: 2.47592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807995  Sterimol/B1: 2.36982  Sterimol/B2: 3.20369  Sterimol/B3: 3.54013
  Sterimol/B4: 7.75884  Sterimol/L: 13.5994 
 
 Surface and Volume Properties
  Accessible surface: 443.462  Positive charged surface: 267.698  Negative charged surface: 175.764  Volume: 214.625
  Hydrophobic surface: 317.049  Hydrophilic surface: 126.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00059364
ASINEX-ZINC00025035