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IBS-ZINC02334841

 MMsINC code: MMs01835594
Type: Neutral
Formula: C17H18N4O
SMILES:   O=C1N(CC=C)C(=Nc2n(ncc12)-c1ccccc1)C(C)C
InChI:   InChI=1/C17H18N4O/c1-4-10-20-15(12(2)3)19-16-14(17(20)22)11-18-21(16)13-8-6-5-7-9-13/h4-9,11-12H,1,10H2,2-3H3

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Potential Energy
Epot(MMFF94)=72.9061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -3.45776  SlogP: 3.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876537  Sterimol/B1: 2.02303  Sterimol/B2: 2.9095  Sterimol/B3: 5.28181
  Sterimol/B4: 8.0872  Sterimol/L: 15.0628 
 
 Surface and Volume Properties
  Accessible surface: 530.669  Positive charged surface: 311.681  Negative charged surface: 218.988  Volume: 292.5
  Hydrophobic surface: 393.271  Hydrophilic surface: 137.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.