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NIH-ZINC00253394

 MMsINC code: MMs02520878
Type: Neutral
Formula: C17H13N3O4
SMILES:   O1CCOc2c1cc(NC(=O)C1=CN=C3N(C=CC=C3)C1=O)cc2
InChI:   InChI=1/C17H13N3O4/c21-16(12-10-18-15-3-1-2-6-20(15)17(12)22)19-11-4-5-13-14(9-11)24-8-7-23-13/h1-6,9-10H,7-8H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.308 g/mol  logS: -3.74346  SlogP: 1.6044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145682  Sterimol/B1: 2.74305  Sterimol/B2: 3.26669  Sterimol/B3: 3.55636
  Sterimol/B4: 5.14548  Sterimol/L: 18.3112 
 
 Surface and Volume Properties
  Accessible surface: 530.484  Positive charged surface: 344.943  Negative charged surface: 185.541  Volume: 283.25
  Hydrophobic surface: 423.658  Hydrophilic surface: 106.826
 
 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.