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ASINEX-ZINC02227578

 MMsINC code: MMs00265860
Type: Neutral
Formula: C10H16N6O
SMILES:   O(CC#N)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C10H16N6O/c1-4-12-8-14-9(13-7(2)3)16-10(15-8)17-6-5-11/h7H,4,6H2,1-3H3,(H2,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-59.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.279 g/mol  logS: -3.25772  SlogP: 1.02608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526192  Sterimol/B1: 2.12901  Sterimol/B2: 3.20136  Sterimol/B3: 3.41951
  Sterimol/B4: 9.8446  Sterimol/L: 14.2423 
 
 Surface and Volume Properties
  Accessible surface: 496.833  Positive charged surface: 359.458  Negative charged surface: 137.375  Volume: 232.25
  Hydrophobic surface: 231.316  Hydrophilic surface: 265.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.