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NCID-ZINC05353493

 MMsINC code: MMs02454601
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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Potential Energy
Epot(MMFF94)=70.3271 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: 0.0309014  Sterimol/B1: 2.73496  Sterimol/B2: 3.41149  Sterimol/B3: 3.76763
  Sterimol/B4: 8.26859  Sterimol/L: 16.7094 
 
 Surface and Volume Properties
  Accessible surface: 581.217  Positive charged surface: 349.433  Negative charged surface: 221.01  Volume: 325.625
  Hydrophobic surface: 350.158  Hydrophilic surface: 231.059
 
 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


MMs02454602
NCID-ZINC05353493