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VITASM-ZINC04679181

 MMsINC code: MMs03955695
Type: Neutral
Formula: C14H12ClN5O3
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=C\C=N/NC(=O)c1[nH]nc(c1)C
InChI:   InChI=1/C14H12ClN5O3/c1-9-7-12(18-17-9)14(21)19-16-6-2-3-10-4-5-11(15)13(8-10)20(22)23/h2-8H,1H3,(H,17,18)(H,19,21)/b3-2+,16-6-

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Potential Energy
Epot(MMFF94)=102.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.735 g/mol  logS: -4.47084  SlogP: 2.70872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00233267  Sterimol/B1: 2.09927  Sterimol/B2: 2.51206  Sterimol/B3: 3.77595
  Sterimol/B4: 7.11593  Sterimol/L: 18.0067 
 
 Surface and Volume Properties
  Accessible surface: 558.855  Positive charged surface: 242.529  Negative charged surface: 316.326  Volume: 282.75
  Hydrophobic surface: 346.032  Hydrophilic surface: 212.823
 
 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.