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IFLAB-ZINC05250458

 MMsINC code: MMs02082095
Type: Neutral
Formula: C10H16N6
SMILES:   n1cnc2n(nnc2c1NC(C)(C)C)CC
InChI:   InChI=1/C10H16N6/c1-5-16-9-7(14-15-16)8(11-6-12-9)13-10(2,3)4/h6H,5H2,1-4H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.28 g/mol  logS: -2.13459  SlogP: 1.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07997  Sterimol/B1: 2.87597  Sterimol/B2: 3.80066  Sterimol/B3: 4.35533
  Sterimol/B4: 4.66264  Sterimol/L: 14.0171 
 
 Surface and Volume Properties
  Accessible surface: 444.378  Positive charged surface: 311.573  Negative charged surface: 132.805  Volume: 217.125
  Hydrophobic surface: 255.894  Hydrophilic surface: 188.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.