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ENAMINE-ZINC03305596

 MMsINC code: MMs01360909
Type: Neutral
Formula: C10H11N3O
SMILES:   OC(Cn1cnnc1)c1ccccc1
InChI:   InChI=1/C10H11N3O/c14-10(6-13-7-11-12-8-13)9-4-2-1-3-5-9/h1-5,7-8,10,14H,6H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -1.44275  SlogP: 1.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500213  Sterimol/B1: 2.48474  Sterimol/B2: 3.39285  Sterimol/B3: 3.64493
  Sterimol/B4: 3.66302  Sterimol/L: 12.7894 
 
 Surface and Volume Properties
  Accessible surface: 388.969  Positive charged surface: 232.374  Negative charged surface: 156.594  Volume: 183.625
  Hydrophobic surface: 305.011  Hydrophilic surface: 83.958
 
 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.