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PUBCHEM-ZINC02035723

 MMsINC code: MMs02861148
Type: Neutral
Formula: C12H16N2O
SMILES:   O=C1N2C(C3CNCC(C2)C3C)=CC=C1
InChI:   InChI=1/C12H16N2O/c1-8-9-5-13-6-10(8)11-3-2-4-12(15)14(11)7-9/h2-4,8-10,13H,5-7H2,1H3/t8-,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.49757  SlogP: 0.754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220259  Sterimol/B1: 2.64081  Sterimol/B2: 3.4264  Sterimol/B3: 4.71393
  Sterimol/B4: 4.72902  Sterimol/L: 11.0245 
 
 Surface and Volume Properties
  Accessible surface: 376.128  Positive charged surface: 269.088  Negative charged surface: 107.04  Volume: 203
  Hydrophobic surface: 302.328  Hydrophilic surface: 73.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02861149
PUBCHEM-ZINC02035723