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ASINEX-ZINC00412023

 MMsINC code: MMs00129339
Type: Neutral
Formula: C16H15N5O2
SMILES:   O(CC(=O)Nc1ccc(cc1)C)c1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C16H15N5O2/c1-12-5-7-13(8-6-12)18-16(22)10-23-15-4-2-3-14(9-15)21-11-17-19-20-21/h2-9,11H,10H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.329 g/mol  logS: -3.57406  SlogP: 1.98822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104953  Sterimol/B1: 2.64612  Sterimol/B2: 2.67587  Sterimol/B3: 3.71315
  Sterimol/B4: 5.70345  Sterimol/L: 19.0443 
 
 Surface and Volume Properties
  Accessible surface: 570.229  Positive charged surface: 298.85  Negative charged surface: 237.495  Volume: 289.125
  Hydrophobic surface: 466.054  Hydrophilic surface: 104.175
 
 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.