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ENAMINE-ZINC03222269

 MMsINC code: MMs01314131
Type: Neutral
Formula: C16H13ClN4O
SMILES:   Clc1ccccc1\C=N\NC(=O)c1nc2n(C=CC=C2)c1C
InChI:   InChI=1/C16H13ClN4O/c1-11-15(19-14-8-4-5-9-21(11)14)16(22)20-18-10-12-6-2-3-7-13(12)17/h2-10H,1H3,(H,20,22)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.76 g/mol  logS: -3.96959  SlogP: 3.10632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00209462  Sterimol/B1: 1.969  Sterimol/B2: 2.10687  Sterimol/B3: 2.51155
  Sterimol/B4: 7.14208  Sterimol/L: 18.2632 
 
 Surface and Volume Properties
  Accessible surface: 544.179  Positive charged surface: 297.038  Negative charged surface: 247.141  Volume: 283.25
  Hydrophobic surface: 464.115  Hydrophilic surface: 80.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01314132
ENAMINE-ZINC03222269