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CHEMBLOCK-ZINC00052962

 MMsINC code: MMs00490040
Type: Tautomer
Formula: C9H12N4
SMILES:   n1c2c(n(N)c1N(C)C)cccc2
InChI:   InChI=1/C9H12N4/c1-12(2)9-11-7-5-3-4-6-8(7)13(9)10/h3-6H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -2.31366  SlogP: 0.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434041  Sterimol/B1: 2.28809  Sterimol/B2: 2.73932  Sterimol/B3: 3.42661
  Sterimol/B4: 5.73075  Sterimol/L: 11.4808 
 
 Surface and Volume Properties
  Accessible surface: 376.044  Positive charged surface: 274.145  Negative charged surface: 101.9  Volume: 177.625
  Hydrophobic surface: 297.592  Hydrophilic surface: 78.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00490039
CHEMBLOCK-ZINC00052962