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IBS-ZINC02206371

 MMsINC code: MMs01802600
Type: Neutral
Formula: C16H14N4O3
SMILES:   Oc1cc(ccc1O)\C=C\1/N2N=C3CCCC=C3NC2=NC/1=O
InChI:   InChI=1/C16H14N4O3/c21-13-6-5-9(8-14(13)22)7-12-15(23)18-16-17-10-3-1-2-4-11(10)19-20(12)16/h3,5-8,21-22H,1-2,4H2,(H,17,18,23)/b12-7-

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Potential Energy
Epot(MMFF94)=115.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.313 g/mol  logS: -3.11733  SlogP: 1.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672372  Sterimol/B1: 2.24331  Sterimol/B2: 4.32458  Sterimol/B3: 4.76242
  Sterimol/B4: 6.81635  Sterimol/L: 13.4247 
 
 Surface and Volume Properties
  Accessible surface: 501.801  Positive charged surface: 319.286  Negative charged surface: 182.515  Volume: 274.75
  Hydrophobic surface: 267.372  Hydrophilic surface: 234.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.