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ASINEX-ZINC00127096

 MMsINC code: MMs00079410
Type: Neutral
Formula: C17H14N4O3
SMILES:   OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ncccn1)cccc2
InChI:   InChI=1/C17H14N4O3/c1-2-10-21-12-7-4-3-6-11(12)14(22)13(16(21)24)15(23)20-17-18-8-5-9-19-17/h2-9,22H,1,10H2,(H,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.324 g/mol  logS: -3.79013  SlogP: 1.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543838  Sterimol/B1: 2.097  Sterimol/B2: 2.9655  Sterimol/B3: 3.99468
  Sterimol/B4: 9.32755  Sterimol/L: 16.0428 
 
 Surface and Volume Properties
  Accessible surface: 556.132  Positive charged surface: 347.02  Negative charged surface: 209.112  Volume: 293.125
  Hydrophobic surface: 372.029  Hydrophilic surface: 184.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.