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CHEMBLOCK-ZINC00024499

 MMsINC code: MMs00485507
Type: Neutral
Formula: C10H10N4
SMILES:   n12nc(C)c(c1N=C(C=C2C)C)C#N
InChI:   InChI=1/C10H10N4/c1-6-4-7(2)14-10(12-6)9(5-11)8(3)13-14/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.218 g/mol  logS: -1.88108  SlogP: 2.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285015  Sterimol/B1: 2.37638  Sterimol/B2: 2.51205  Sterimol/B3: 3.68295
  Sterimol/B4: 6.46064  Sterimol/L: 11.3991 
 
 Surface and Volume Properties
  Accessible surface: 401.674  Positive charged surface: 229.172  Negative charged surface: 172.502  Volume: 184.625
  Hydrophobic surface: 299.836  Hydrophilic surface: 101.838
 
 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.