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ASINEX-ZINC04487042

 MMsINC code: MMs00340606
Type: Neutral
Formula: C8H10N2O
SMILES:   O=Cc1cnc(nc1)CCC
InChI:   InChI=1/C8H10N2O/c1-2-3-8-9-4-7(6-11)5-10-8/h4-6H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -1.00313  SlogP: 1.24157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561252  Sterimol/B1: 2.42706  Sterimol/B2: 3.09969  Sterimol/B3: 3.61061
  Sterimol/B4: 3.66296  Sterimol/L: 12.2112 
 
 Surface and Volume Properties
  Accessible surface: 351.643  Positive charged surface: 265.639  Negative charged surface: 86.0045  Volume: 151.5
  Hydrophobic surface: 241.594  Hydrophilic surface: 110.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.