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ASINEX-ZINC00280694

 MMsINC code: MMs00107112
Type: Neutral
Formula: C12H16N2O2
SMILES:   O1CCCC1CNC(=O)c1ccccc1N
InChI:   InChI=1/C12H16N2O2/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8,13H2,(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -1.94691  SlogP: 1.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334741  Sterimol/B1: 2.55273  Sterimol/B2: 2.82424  Sterimol/B3: 3.51604
  Sterimol/B4: 6.06753  Sterimol/L: 14.3192 
 
 Surface and Volume Properties
  Accessible surface: 453.478  Positive charged surface: 320.461  Negative charged surface: 133.017  Volume: 219.125
  Hydrophobic surface: 358.525  Hydrophilic surface: 94.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.