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NCID-ZINC01733230

 MMsINC code: MMs02355739
Type: Tautomer
Formula: C9H12N4
SMILES:   [nH]1cc(c2nccnc12)CN(C)C
InChI:   InChI=1/C9H12N4/c1-13(2)6-7-5-12-9-8(7)10-3-4-11-9/h3-5H,6H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -0.70837  SlogP: 1.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101878  Sterimol/B1: 2.41451  Sterimol/B2: 3.59637  Sterimol/B3: 4.21503
  Sterimol/B4: 4.93323  Sterimol/L: 11.6153 
 
 Surface and Volume Properties
  Accessible surface: 377.467  Positive charged surface: 329.098  Negative charged surface: 48.3686  Volume: 176.75
  Hydrophobic surface: 290.802  Hydrophilic surface: 86.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02355738
NCID-ZINC01733230