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IBS-ZINC05350484

 MMsINC code: MMs01943626
Type: Neutral
Formula: C19H17N5O
SMILES:   Oc1ccc(cc1Nc1ncnc2n(ncc12)Cc1ccccc1)C
InChI:   InChI=1/C19H17N5O/c1-13-7-8-17(25)16(9-13)23-18-15-10-22-24(19(15)21-12-20-18)11-14-5-3-2-4-6-14/h2-10,12,25H,11H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=99.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -5.04042  SlogP: 3.89862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707859  Sterimol/B1: 2.13765  Sterimol/B2: 3.79507  Sterimol/B3: 4.40942
  Sterimol/B4: 7.12113  Sterimol/L: 16.6661 
 
 Surface and Volume Properties
  Accessible surface: 587.839  Positive charged surface: 389.618  Negative charged surface: 192.677  Volume: 317.875
  Hydrophobic surface: 463.262  Hydrophilic surface: 124.577
 
 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.