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ASINEX-ZINC02429542

 MMsINC code: MMs00271124
Type: Neutral
Formula: C17H24N6O
SMILES:   O(CCCN1CNC(=NC1)Nc1nc(c2c(n1)cc(cc2)C)C)C
InChI:   InChI=1/C17H24N6O/c1-12-5-6-14-13(2)20-17(21-15(14)9-12)22-16-18-10-23(11-19-16)7-4-8-24-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.84933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.42 g/mol  logS: -3.46369  SlogP: 1.87124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169537  Sterimol/B1: 2.60959  Sterimol/B2: 3.45068  Sterimol/B3: 4.58961
  Sterimol/B4: 5.08577  Sterimol/L: 20.0422 
 
 Surface and Volume Properties
  Accessible surface: 629.889  Positive charged surface: 490.505  Negative charged surface: 134.074  Volume: 329.375
  Hydrophobic surface: 502.771  Hydrophilic surface: 127.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.