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IBS-ZINC06764454

 MMsINC code: MMs01971854
Type: Neutral
Formula: C17H14N4O2
SMILES:   Oc1ccccc1-c1nc(nc(n1)N)\C=C\c1ccccc1O
InChI:   InChI=1/C17H14N4O2/c18-17-20-15(10-9-11-5-1-3-7-13(11)22)19-16(21-17)12-6-2-4-8-14(12)23/h1-10,22-23H,(H2,18,19,20,21)/b10-9+

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Potential Energy
Epot(MMFF94)=23.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -4.81368  SlogP: 2.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00199495  Sterimol/B1: 2.10995  Sterimol/B2: 2.20894  Sterimol/B3: 2.95196
  Sterimol/B4: 7.90966  Sterimol/L: 17.0575 
 
 Surface and Volume Properties
  Accessible surface: 555.206  Positive charged surface: 324.043  Negative charged surface: 225.627  Volume: 286.125
  Hydrophobic surface: 365.879  Hydrophilic surface: 189.327
 
 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.