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CHEMBLOCK-ZINC02534279

 MMsINC code: MMs00532827
Type: Neutral
Formula: C11H13N3O
SMILES:   o1c(nnc1CNCC)-c1ccccc1
InChI:   InChI=1/C11H13N3O/c1-2-12-8-10-13-14-11(15-10)9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -3.25144  SlogP: 2.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445091  Sterimol/B1: 2.27601  Sterimol/B2: 3.36435  Sterimol/B3: 4.29334
  Sterimol/B4: 4.58966  Sterimol/L: 15.3678 
 
 Surface and Volume Properties
  Accessible surface: 450.745  Positive charged surface: 281.768  Negative charged surface: 168.977  Volume: 204
  Hydrophobic surface: 332.93  Hydrophilic surface: 117.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00532828
CHEMBLOCK-ZINC02534279