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ASINEX-ZINC00903594

 MMsINC code: MMs00213770
Type: Neutral
Formula: C18H17N5O3
SMILES:   O(C(=O)c1ccc(NC(=O)Cn2nc(nn2)-c2ccc(cc2)C)cc1)C
InChI:   InChI=1/C18H17N5O3/c1-12-3-5-13(6-4-12)17-20-22-23(21-17)11-16(24)19-15-9-7-14(8-10-15)18(25)26-2/h3-10H,11H2,1-2H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -4.76721  SlogP: 2.34022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502673  Sterimol/B1: 3.04052  Sterimol/B2: 3.09971  Sterimol/B3: 4.83981
  Sterimol/B4: 7.10914  Sterimol/L: 20.4384 
 
 Surface and Volume Properties
  Accessible surface: 641.395  Positive charged surface: 390.428  Negative charged surface: 250.966  Volume: 326.875
  Hydrophobic surface: 494.091  Hydrophilic surface: 147.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.