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KEYORGANICS-ZINC03120915

 MMsINC code: MMs02112779
Type: Neutral
Formula: C8H12N2O
SMILES:   O=C(NCCn1cccc1)C
InChI:   InChI=1/C8H12N2O/c1-8(11)9-4-7-10-5-2-3-6-10/h2-3,5-6H,4,7H2,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.01968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.197 g/mol  logS: 0.09796  SlogP: 0.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717989  Sterimol/B1: 3.08503  Sterimol/B2: 3.47017  Sterimol/B3: 3.61628
  Sterimol/B4: 3.61811  Sterimol/L: 12.6143 
 
 Surface and Volume Properties
  Accessible surface: 371.084  Positive charged surface: 236.054  Negative charged surface: 135.03  Volume: 158.75
  Hydrophobic surface: 283.256  Hydrophilic surface: 87.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.