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PUBCHEM-ZINC00331271

 MMsINC code: MMs02656694
Type: Neutral
Formula: C10H12N4
SMILES:   n1c2ncncc2ncc1C(C)(C)C
InChI:   InChI=1/C10H12N4/c1-10(2,3)8-5-12-7-4-11-6-13-9(7)14-8/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.234 g/mol  logS: -1.7427  SlogP: 1.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108778  Sterimol/B1: 2.21177  Sterimol/B2: 3.65988  Sterimol/B3: 3.85025
  Sterimol/B4: 4.89195  Sterimol/L: 11.4236 
 
 Surface and Volume Properties
  Accessible surface: 381.247  Positive charged surface: 279.038  Negative charged surface: 102.21  Volume: 188
  Hydrophobic surface: 228.058  Hydrophilic surface: 153.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.