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CHEMBRIDGE-ZINC00237828

 MMsINC code: MMs00597408
Type: Neutral
Formula: C14H14N4O4
SMILES:   O(C)c1ccc(OC)cc1\C=N\NC(=O)C1=NNC(=O)C=C1
InChI:   InChI=1/C14H14N4O4/c1-21-10-3-5-12(22-2)9(7-10)8-15-18-14(20)11-4-6-13(19)17-16-11/h3-8H,1-2H3,(H,17,19)(H,18,20)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.29 g/mol  logS: -3.23628  SlogP: 0.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00431697  Sterimol/B1: 2.37453  Sterimol/B2: 2.3772  Sterimol/B3: 2.56573
  Sterimol/B4: 6.71077  Sterimol/L: 18.4092 
 
 Surface and Volume Properties
  Accessible surface: 543.423  Positive charged surface: 372.836  Negative charged surface: 170.587  Volume: 272.625
  Hydrophobic surface: 353.957  Hydrophilic surface: 189.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.