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CHEMBLOCK-ZINC04247315

 MMsINC code: MMs00546853
Type: Neutral
Formula: C14H13N3O4
SMILES:   O1C(Nc2ncccn2)c2c(c(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C14H13N3O4/c1-19-9-5-4-8-10(11(9)20-2)13(18)21-12(8)17-14-15-6-3-7-16-14/h3-7,12H,1-2H3,(H,15,16,17)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.275 g/mol  logS: -2.9659  SlogP: 1.8704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485873  Sterimol/B1: 2.13937  Sterimol/B2: 3.12614  Sterimol/B3: 3.64148
  Sterimol/B4: 7.46939  Sterimol/L: 15.5183 
 
 Surface and Volume Properties
  Accessible surface: 511.157  Positive charged surface: 386.805  Negative charged surface: 124.352  Volume: 256.5
  Hydrophobic surface: 387.153  Hydrophilic surface: 124.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.