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IBS-ZINC05346674

 MMsINC code: MMs01942099
Type: Neutral
Formula: C18H15N5O
SMILES:   Oc1ccc(cc1Nc1ncnc2n(ncc12)-c1ccccc1)C
InChI:   InChI=1/C18H15N5O/c1-12-7-8-16(24)15(9-12)22-17-14-10-21-23(18(14)20-11-19-17)13-5-3-2-4-6-13/h2-11,24H,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=109.812 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: 0.0271857  Sterimol/B1: 2.06996  Sterimol/B2: 2.55953  Sterimol/B3: 3.67143
  Sterimol/B4: 7.21524  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 559.366  Positive charged surface: 352.502  Negative charged surface: 201.319  Volume: 300.25
  Hydrophobic surface: 445.294  Hydrophilic surface: 114.072
 
 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.