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CHEMBRIDGE-ZINC03004846

 MMsINC code: MMs00751903
Type: Neutral
Formula: C21H15ClN4O3
SMILES:   Clc1ccc(N2NC(=C)\C(=C\c3cn[nH]c3-c3ccccc3)\C2=O)cc1C(O)=O
InChI:   InChI=1/C21H15ClN4O3/c1-12-16(9-14-11-23-24-19(14)13-5-3-2-4-6-13)20(27)26(25-12)15-7-8-18(22)17(10-15)21(28)29/h2-11,25H,1H2,(H,23,24)(H,28,29)/b16-9+

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Potential Energy
Epot(MMFF94)=149.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.829 g/mol  logS: -5.70711  SlogP: 3.8768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514522  Sterimol/B1: 2.61247  Sterimol/B2: 3.01148  Sterimol/B3: 3.9588
  Sterimol/B4: 7.36899  Sterimol/L: 18.4588 
 
 Surface and Volume Properties
  Accessible surface: 631.156  Positive charged surface: 319.759  Negative charged surface: 311.397  Volume: 355.875
  Hydrophobic surface: 411.415  Hydrophilic surface: 219.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00751904
CHEMBRIDGE-ZINC03004846