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IBS-ZINC00097956

 MMsINC code: MMs01729844
Type: Neutral
Formula: C19H18N4O
SMILES:   O(C)c1ccc(cc1)C1n2ncnc2NC(=C1)c1ccc(cc1)C
InChI:   InChI=1/C19H18N4O/c1-13-3-5-14(6-4-13)17-11-18(23-19(22-17)20-12-21-23)15-7-9-16(24-2)10-8-15/h3-12,18H,1-2H3,(H,20,21,22)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=97.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -5.0559  SlogP: 3.74662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12637  Sterimol/B1: 3.31189  Sterimol/B2: 3.51448  Sterimol/B3: 4.40478
  Sterimol/B4: 8.46273  Sterimol/L: 15.7974 
 
 Surface and Volume Properties
  Accessible surface: 577.319  Positive charged surface: 374.121  Negative charged surface: 203.198  Volume: 311.5
  Hydrophobic surface: 458.348  Hydrophilic surface: 118.971
 
 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.