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PUBCHEM-ZINC00353980

 MMsINC code: MMs02661469
Type: Neutral
Formula: C11H14N2O2
SMILES:   O1CCCC1CNC(=O)c1cccnc1
InChI:   InChI=1/C11H14N2O2/c14-11(9-3-1-5-12-7-9)13-8-10-4-2-6-15-10/h1,3,5,7,10H,2,4,6,8H2,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -0.96789  SlogP: 0.9904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388385  Sterimol/B1: 2.71746  Sterimol/B2: 3.31106  Sterimol/B3: 3.65821
  Sterimol/B4: 3.82678  Sterimol/L: 14.3379 
 
 Surface and Volume Properties
  Accessible surface: 431.088  Positive charged surface: 325.08  Negative charged surface: 106.008  Volume: 204.125
  Hydrophobic surface: 364.255  Hydrophilic surface: 66.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.