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CHEMDIV-ZINC00208685

 MMsINC code: MMs00839967
Type: Neutral
Formula: C9H9N5
SMILES:   n12nc(C)c(c1N=C(C=C2N)C)C#N
InChI:   InChI=1/C9H9N5/c1-5-3-8(11)14-9(12-5)7(4-10)6(2)13-14/h3H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.206 g/mol  logS: -1.62104  SlogP: 0.926304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191074  Sterimol/B1: 2.09819  Sterimol/B2: 2.51217  Sterimol/B3: 3.91085
  Sterimol/B4: 6.23036  Sterimol/L: 11.4571 
 
 Surface and Volume Properties
  Accessible surface: 393.683  Positive charged surface: 237.125  Negative charged surface: 156.558  Volume: 177.75
  Hydrophobic surface: 231.176  Hydrophilic surface: 162.507
 
 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: no related molecules available.