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MAYBRIDGE-ZINC04300694

 MMsINC code: MMs02163995
Type: Neutral
Formula: C7H10N4
SMILES:   n1cccnc1\N=C\N(C)C
InChI:   InChI=1/C7H10N4/c1-11(2)6-10-7-8-4-3-5-9-7/h3-6H,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.90114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.185 g/mol  logS: -0.97663  SlogP: 0.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171735  Sterimol/B1: 2.1003  Sterimol/B2: 2.37554  Sterimol/B3: 2.51312
  Sterimol/B4: 5.12832  Sterimol/L: 12.1772 
 
 Surface and Volume Properties
  Accessible surface: 361.582  Positive charged surface: 316.003  Negative charged surface: 45.5791  Volume: 155.5
  Hydrophobic surface: 305.802  Hydrophilic surface: 55.78
 
 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.