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CHEMDIV-ZINC06808441

 MMsINC code: MMs01035962
Type: Neutral
Formula: C17H14ClN3O3
SMILES:   Clc1ccccc1CN1C(=Nc2ncccc2C1=O)CCC(O)=O
InChI:   InChI=1/C17H14ClN3O3/c18-13-6-2-1-4-11(13)10-21-14(7-8-15(22)23)20-16-12(17(21)24)5-3-9-19-16/h1-6,9H,7-8,10H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.77 g/mol  logS: -3.40045  SlogP: 3.5522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126015  Sterimol/B1: 2.73704  Sterimol/B2: 4.37858  Sterimol/B3: 4.62877
  Sterimol/B4: 8.18631  Sterimol/L: 13.3446 
 
 Surface and Volume Properties
  Accessible surface: 535.428  Positive charged surface: 311.517  Negative charged surface: 223.911  Volume: 298.5
  Hydrophobic surface: 375.872  Hydrophilic surface: 159.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01035963
CHEMDIV-ZINC06808441