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CHEMBLOCK-ZINC04623199

 MMsINC code: MMs00563565
Type: Tautomer
Formula: C9H12N4
SMILES:   n1c2cc(N)c(N)cc2n(C)c1C
InChI:   InChI=1/C9H12N4/c1-5-12-8-3-6(10)7(11)4-9(8)13(5)2/h3-4H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -1.13264  SlogP: 1.40532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016229  Sterimol/B1: 2.10299  Sterimol/B2: 2.51227  Sterimol/B3: 3.07952
  Sterimol/B4: 5.03214  Sterimol/L: 11.382 
 
 Surface and Volume Properties
  Accessible surface: 375.023  Positive charged surface: 268.537  Negative charged surface: 106.486  Volume: 174
  Hydrophobic surface: 243.633  Hydrophilic surface: 131.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00563564
CHEMBLOCK-ZINC04623199