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ENAMINE-ZINC03282576

 MMsINC code: MMs01348806
Type: Neutral
Formula: C18H14N4O
SMILES:   O(C)c1ccc(-n2nc3c(c2)cnnc3-c2ccccc2)cc1
InChI:   InChI=1/C18H14N4O/c1-23-16-9-7-15(8-10-16)22-12-14-11-19-20-17(18(14)21-22)13-5-3-2-4-6-13/h2-12H,1H3

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Potential Energy
Epot(MMFF94)=120.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.337 g/mol  logS: -4.56571  SlogP: 3.4911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144823  Sterimol/B1: 2.61088  Sterimol/B2: 2.93254  Sterimol/B3: 3.88318
  Sterimol/B4: 7.01674  Sterimol/L: 17.2256 
 
 Surface and Volume Properties
  Accessible surface: 551.145  Positive charged surface: 316.836  Negative charged surface: 224.158  Volume: 288.75
  Hydrophobic surface: 465.473  Hydrophilic surface: 85.672
 
 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.