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ASINEX-ZINC04385829

 MMsINC code: MMs00330474
Type: Neutral
Formula: C17H17N5O3
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNc1[nH]nc(C)c1-c1ccccc1
InChI:   InChI=1/C17H17N5O3/c1-10-13(11-7-5-4-6-8-11)14(20-19-10)18-9-12-15(23)21(2)17(25)22(3)16(12)24/h4-9H,1-3H3,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.355 g/mol  logS: -3.67584  SlogP: 1.73132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397899  Sterimol/B1: 3.12731  Sterimol/B2: 3.23799  Sterimol/B3: 3.5093
  Sterimol/B4: 7.65413  Sterimol/L: 14.9915 
 
 Surface and Volume Properties
  Accessible surface: 575.014  Positive charged surface: 380.694  Negative charged surface: 194.32  Volume: 309.625
  Hydrophobic surface: 432.357  Hydrophilic surface: 142.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.