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IBS-ZINC06660514

 MMsINC code: MMs01960903
Type: Neutral
Formula: C18H15N5O
SMILES:   Oc1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H15N5O/c1-12-2-6-14(7-3-12)23-18-16(10-21-23)17(19-11-20-18)22-13-4-8-15(24)9-5-13/h2-11,24H,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=96.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -5.09638  SlogP: 3.57312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213254  Sterimol/B1: 2.81055  Sterimol/B2: 2.85704  Sterimol/B3: 3.5323
  Sterimol/B4: 5.39854  Sterimol/L: 18.8964 
 
 Surface and Volume Properties
  Accessible surface: 569.592  Positive charged surface: 362.598  Negative charged surface: 201.045  Volume: 298.875
  Hydrophobic surface: 443.117  Hydrophilic surface: 126.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.