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IFLAB-ZINC05250385

 MMsINC code: MMs02082016
Type: Neutral
Formula: C10H16N6
SMILES:   n1cnc2n(nnc2c1N(CC)CC)CC
InChI:   InChI=1/C10H16N6/c1-4-15(5-2)9-8-10(12-7-11-9)16(6-3)14-13-8/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.28 g/mol  logS: -1.93833  SlogP: 1.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797594  Sterimol/B1: 2.59983  Sterimol/B2: 3.98512  Sterimol/B3: 4.58594
  Sterimol/B4: 4.61462  Sterimol/L: 13.0156 
 
 Surface and Volume Properties
  Accessible surface: 443.865  Positive charged surface: 325.353  Negative charged surface: 118.512  Volume: 218.625
  Hydrophobic surface: 273.675  Hydrophilic surface: 170.19
 
 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.