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PUBCHEM-ZINC05212305

 MMsINC code: MMs03224551
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1ccc(cc1)-c1cn2c(N=C(C=C2C)C)c1C(O)=O
InChI:   InChI=1/C16H13ClN2O2/c1-9-7-10(2)19-8-13(11-3-5-12(17)6-4-11)14(16(20)21)15(19)18-9/h3-8H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -4.35401  SlogP: 4.4735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515138  Sterimol/B1: 3.04792  Sterimol/B2: 3.16842  Sterimol/B3: 3.69384
  Sterimol/B4: 6.3556  Sterimol/L: 16.0304 
 
 Surface and Volume Properties
  Accessible surface: 526.974  Positive charged surface: 246.394  Negative charged surface: 280.581  Volume: 277.125
  Hydrophobic surface: 414.825  Hydrophilic surface: 112.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03224552
PUBCHEM-ZINC05212305