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ENAMINE-ZINC03369714

MMsINC code: MMs01401015

Type: Neutral
Formula: C17H13ClN4O4
SMILES:   Clc1cc(ccc1)C(=O)NNC(=O)CN1NC(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C17H13ClN4O4/c18-11-5-3-4-10(8-11)15(24)20-19-14(23)9-22-17(26)13-7-2-1-6-12(13)16(25)21-22/h1-8H,9H2,(H,19,23)(H,20,24)(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.768 g/mol  logS: -4.79116  SlogP: 0.9018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556274  Sterimol/B1: 4.11155  Sterimol/B2: 4.2508  Sterimol/B3: 4.62857
  Sterimol/B4: 5.75933  Sterimol/L: 18.6576 
 
 Surface and Volume Properties
  Accessible surface: 602.762  Positive charged surface: 285.81  Negative charged surface: 316.951  Volume: 313.25
  Hydrophobic surface: 401.651  Hydrophilic surface: 201.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.