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ASINEX-ZINC01330699

 MMsINC code: MMs00237385
Type: Neutral
Formula: C17H17N5O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccc(cc1)C)CC(=O)NC1CC1
InChI:   InChI=1/C17H17N5O2/c1-11-2-6-13(7-3-11)22-16-14(8-19-22)17(24)21(10-18-16)9-15(23)20-12-4-5-12/h2-3,6-8,10,12H,4-5,9H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.356 g/mol  logS: -3.64578  SlogP: 1.57492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500941  Sterimol/B1: 2.47171  Sterimol/B2: 3.16322  Sterimol/B3: 3.89304
  Sterimol/B4: 7.43361  Sterimol/L: 18.599 
 
 Surface and Volume Properties
  Accessible surface: 593.123  Positive charged surface: 371.061  Negative charged surface: 222.062  Volume: 305.625
  Hydrophobic surface: 427.974  Hydrophilic surface: 165.149
 
 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.