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CHEMBRIDGE-ZINC00615755

 MMsINC code: MMs00634496
Type: Neutral
Formula: C11H16N4
SMILES:   n12nc(cc1N=C(C=C2N)C(C)(C)C)C
InChI:   InChI=1/C11H16N4/c1-7-5-10-13-8(11(2,3)4)6-9(12)15(10)14-7/h5-6H,12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.277 g/mol  logS: -1.87542  SlogP: 2.08082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787716  Sterimol/B1: 3.09257  Sterimol/B2: 3.62399  Sterimol/B3: 3.62459
  Sterimol/B4: 5.86538  Sterimol/L: 12.6669 
 
 Surface and Volume Properties
  Accessible surface: 430.692  Positive charged surface: 288.88  Negative charged surface: 141.813  Volume: 211
  Hydrophobic surface: 302.297  Hydrophilic surface: 128.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.