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PUBCHEM-ZINC00685900

 MMsINC code: MMs02727439
Type: Neutral
Formula: C16H15ClN6O3
SMILES:   Clc1ccccc1Cn1nc(C)c(NC(=O)c2n[nH]cc2[N+](=O)[O-])c1C
InChI:   InChI=1/C16H15ClN6O3/c1-9-14(19-16(24)15-13(23(25)26)7-18-20-15)10(2)22(21-9)8-11-5-3-4-6-12(11)17/h3-7H,8H2,1-2H3,(H,18,20)(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.788 g/mol  logS: -4.19308  SlogP: 3.35164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170896  Sterimol/B1: 2.1932  Sterimol/B2: 2.23802  Sterimol/B3: 6.26608
  Sterimol/B4: 6.76387  Sterimol/L: 15.3538 
 
 Surface and Volume Properties
  Accessible surface: 588.829  Positive charged surface: 303.478  Negative charged surface: 285.351  Volume: 321.625
  Hydrophobic surface: 381.139  Hydrophilic surface: 207.69
 
 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.