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PUBCHEM-ZINC02510355

 MMsINC code: MMs02890954
Type: Neutral
Formula: C6H10N2O
SMILES:   OC(Cn1ccnc1)C
InChI:   InChI=1/C6H10N2O/c1-6(9)4-8-3-2-7-5-8/h2-3,5-6,9H,4H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.159 g/mol  logS: -0.00778  SlogP: 0.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129648  Sterimol/B1: 2.83385  Sterimol/B2: 3.06068  Sterimol/B3: 3.39473
  Sterimol/B4: 3.60126  Sterimol/L: 10.3038 
 
 Surface and Volume Properties
  Accessible surface: 315.694  Positive charged surface: 246.2  Negative charged surface: 69.4942  Volume: 132
  Hydrophobic surface: 217.307  Hydrophilic surface: 98.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.