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APOLLO-ZINC00160982

 MMsINC code: MMs00046023
Type: Neutral
Formula: C16H13ClN4O2
SMILES:   Clc1nc(nc(c1)C)N\C=C(\C(=O)c1cc(OC)ccc1)/C#N
InChI:   InChI=1/C16H13ClN4O2/c1-10-6-14(17)21-16(20-10)19-9-12(8-18)15(22)11-4-3-5-13(7-11)23-2/h3-7,9H,1-2H3,(H,19,20,21)/b12-9+

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Potential Energy
Epot(MMFF94)=59.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.759 g/mol  logS: -4.85404  SlogP: 3.1493  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133277  Sterimol/B1: 2.58156  Sterimol/B2: 2.79205  Sterimol/B3: 3.36636
  Sterimol/B4: 6.96542  Sterimol/L: 17.2503 
 
 Surface and Volume Properties
  Accessible surface: 574.905  Positive charged surface: 302.127  Negative charged surface: 272.778  Volume: 295.75
  Hydrophobic surface: 426.576  Hydrophilic surface: 148.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.