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CHEMBLOCK-ZINC00141545

 MMsINC code: MMs00501761
Type: Neutral
Formula: C12H11ClN4O2
SMILES:   Clc1cc(ccc1)C(=O)NC(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C12H11ClN4O2/c1-7-5-10(17-16-7)14-12(19)15-11(18)8-3-2-4-9(13)6-8/h2-6H,1H3,(H3,14,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.699 g/mol  logS: -3.37838  SlogP: 2.33342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00293338  Sterimol/B1: 2.10333  Sterimol/B2: 2.51197  Sterimol/B3: 2.86001
  Sterimol/B4: 5.90057  Sterimol/L: 16.5665 
 
 Surface and Volume Properties
  Accessible surface: 494.725  Positive charged surface: 248.291  Negative charged surface: 246.435  Volume: 240.625
  Hydrophobic surface: 321.765  Hydrophilic surface: 172.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.