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CHEMBLOCK-ZINC00151181

 MMsINC code: MMs00501916
Type: Tautomer
Formula: C10H9N3
SMILES:   [nH]1c2c(nc1CC#N)cc(cc2)C
InChI:   InChI=1/C10H9N3/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.203 g/mol  logS: -2.52272  SlogP: 1.93737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354964  Sterimol/B1: 2.82248  Sterimol/B2: 2.97128  Sterimol/B3: 3.3781
  Sterimol/B4: 5.14286  Sterimol/L: 12.2662 
 
 Surface and Volume Properties
  Accessible surface: 385.5  Positive charged surface: 232.253  Negative charged surface: 153.247  Volume: 171.875
  Hydrophobic surface: 250.06  Hydrophilic surface: 135.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00501915
CHEMBLOCK-ZINC00151181