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ASINEX-ZINC00910037

 MMsINC code: MMs00216328
Type: Neutral
Formula: C10H19N7O
SMILES:   O=C(Nc1nc(nc(n1)NC(C)C)NC(C)C)N
InChI:   InChI=1/C10H19N7O/c1-5(2)12-8-15-9(13-6(3)4)17-10(16-8)14-7(11)18/h5-6H,1-4H3,(H5,11,12,13,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-88.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.31 g/mol  logS: -3.30648  SlogP: 1.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701783  Sterimol/B1: 2.16476  Sterimol/B2: 3.67939  Sterimol/B3: 4.59258
  Sterimol/B4: 7.20061  Sterimol/L: 14.1401 
 
 Surface and Volume Properties
  Accessible surface: 509.315  Positive charged surface: 388.289  Negative charged surface: 121.026  Volume: 246.625
  Hydrophobic surface: 222.482  Hydrophilic surface: 286.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.