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CHEMDIV-ZINC00097914

 MMsINC code: MMs00832498
Type: Neutral
Formula: C18H16N4O
SMILES:   O(C)c1ccc(cc1)C1n2ncnc2NC(=C1)c1ccccc1
InChI:   InChI=1/C18H16N4O/c1-23-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)21-18-19-12-20-22(17)18/h2-12,17H,1H3,(H,19,20,21)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.58198  SlogP: 3.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162288  Sterimol/B1: 2.15357  Sterimol/B2: 2.19484  Sterimol/B3: 5.73725
  Sterimol/B4: 9.05394  Sterimol/L: 14.858 
 
 Surface and Volume Properties
  Accessible surface: 552.091  Positive charged surface: 354.766  Negative charged surface: 197.324  Volume: 295.5
  Hydrophobic surface: 435.701  Hydrophilic surface: 116.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.