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ASINEX-ZINC04944789

 MMsINC code: MMs00409622
Type: Neutral
Formula: C15H16N4O3
SMILES:   O(CC)c1ccc(cc1)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C15H16N4O3/c1-2-22-9-5-3-8(4-6-9)10-7-11(20)17-13-12(10)14(21)19-15(16)18-13/h3-6,10H,2,7H2,1H3,(H4,16,17,18,19,20,21)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.08716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.318 g/mol  logS: -3.26301  SlogP: 0.3449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171817  Sterimol/B1: 3.38132  Sterimol/B2: 4.49656  Sterimol/B3: 4.5678
  Sterimol/B4: 6.0819  Sterimol/L: 14.7198 
 
 Surface and Volume Properties
  Accessible surface: 516.644  Positive charged surface: 339.693  Negative charged surface: 176.951  Volume: 269
  Hydrophobic surface: 257.97  Hydrophilic surface: 258.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.