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IFLAB-ZINC05250455

 MMsINC code: MMs02082092
Type: Neutral
Formula: C10H16N6
SMILES:   n1cnc2n(nnc2c1NCC(C)C)CC
InChI:   InChI=1/C10H16N6/c1-4-16-10-8(14-15-16)9(12-6-13-10)11-5-7(2)3/h6-7H,4-5H2,1-3H3,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.28 g/mol  logS: -1.88371  SlogP: 1.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445962  Sterimol/B1: 2.39383  Sterimol/B2: 3.09216  Sterimol/B3: 3.68283
  Sterimol/B4: 5.38023  Sterimol/L: 15.2518 
 
 Surface and Volume Properties
  Accessible surface: 460.695  Positive charged surface: 334.568  Negative charged surface: 126.127  Volume: 220.75
  Hydrophobic surface: 271.137  Hydrophilic surface: 189.558
 
 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.