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IBS-ZINC06660591

 MMsINC code: MMs01960991
Type: Neutral
Formula: C18H15N5O
SMILES:   Oc1ccccc1Nc1ncnc2n(ncc12)-c1ccc(cc1)C
InChI:   InChI=1/C18H15N5O/c1-12-6-8-13(9-7-12)23-18-14(10-21-23)17(19-11-20-18)22-15-4-2-3-5-16(15)24/h2-11,24H,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=109.411 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: 0.0107537  Sterimol/B1: 2.5463  Sterimol/B2: 2.8853  Sterimol/B3: 3.74809
  Sterimol/B4: 4.98727  Sterimol/L: 18.2178 
 
 Surface and Volume Properties
  Accessible surface: 565.433  Positive charged surface: 357.026  Negative charged surface: 202.428  Volume: 300.75
  Hydrophobic surface: 451.631  Hydrophilic surface: 113.802
 
 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.