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CHEMBLOCK-ZINC01235126

 MMsINC code: MMs00517869
Type: Neutral
Formula: C10H10N2O
SMILES:   o1nc(C)c(-c2ccccc2)c1N
InChI:   InChI=1/C10H10N2O/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -2.80314  SlogP: 2.23222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17611  Sterimol/B1: 2.05324  Sterimol/B2: 2.69329  Sterimol/B3: 3.7167
  Sterimol/B4: 6.89743  Sterimol/L: 10.8736 
 
 Surface and Volume Properties
  Accessible surface: 369.61  Positive charged surface: 216.205  Negative charged surface: 153.406  Volume: 174.25
  Hydrophobic surface: 272.591  Hydrophilic surface: 97.019
 
 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.