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NCID-ZINC01763406

 MMsINC code: MMs02368501
Type: Neutral
Formula: C20H16N4O2
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1\C=C\c1oc2c(cc(cc2)C(N)=N)c1
InChI:   InChI=1/C20H16N4O2/c21-19(22)11-1-5-17-13(7-11)9-15(25-17)3-4-16-10-14-8-12(20(23)24)2-6-18(14)26-16/h1-10H,(H3,21,22)(H3,23,24)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -7.73442  SlogP: 3.91754  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.08651e-08  Sterimol/B1: 2.09818  Sterimol/B2: 2.09889  Sterimol/B3: 2.96082
  Sterimol/B4: 5.58919  Sterimol/L: 22.2354 
 
 Surface and Volume Properties
  Accessible surface: 608.364  Positive charged surface: 341.032  Negative charged surface: 255.158  Volume: 325.125
  Hydrophobic surface: 374.989  Hydrophilic surface: 233.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02368502
NCID-ZINC01763406