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CHEMDIV-ZINC00165942

 MMsINC code: MMs00835056
Type: Neutral
Formula: C9H8N4
SMILES:   n12ncc(c1N=C(C=C2C)C)C#N
InChI:   InChI=1/C9H8N4/c1-6-3-7(2)13-9(12-6)8(4-10)5-11-13/h3,5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.191 g/mol  logS: -1.56769  SlogP: 1.72158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310083  Sterimol/B1: 2.37624  Sterimol/B2: 2.51204  Sterimol/B3: 2.73504
  Sterimol/B4: 6.75204  Sterimol/L: 10.3799 
 
 Surface and Volume Properties
  Accessible surface: 372.934  Positive charged surface: 221.813  Negative charged surface: 151.121  Volume: 167.875
  Hydrophobic surface: 261.438  Hydrophilic surface: 111.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.