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ENAMINE-ZINC06603050

 MMsINC code: MMs01684308
Type: Neutral
Formula: C13H12N4O2
SMILES:   O(c1ccccc1OC)C=1n2ncnc2N=C(C=1)C
InChI:   InChI=1/C13H12N4O2/c1-9-7-12(17-13(16-9)14-8-15-17)19-11-6-4-3-5-10(11)18-2/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=95.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -3.52187  SlogP: 2.2701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152278  Sterimol/B1: 2.50686  Sterimol/B2: 3.46664  Sterimol/B3: 4.27057
  Sterimol/B4: 7.21401  Sterimol/L: 13.0912 
 
 Surface and Volume Properties
  Accessible surface: 470.748  Positive charged surface: 319.471  Negative charged surface: 151.277  Volume: 238.125
  Hydrophobic surface: 358.575  Hydrophilic surface: 112.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.