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PUBCHEM-ZINC02764530

 MMsINC code: MMs02919693
Type: Neutral
Formula: C11H8Cl2N4O3
SMILES:   Clc1cc(Cl)ccc1CNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChI:   InChI=1/C11H8Cl2N4O3/c12-7-2-1-6(8(13)3-7)4-14-11(18)10-9(17(19)20)5-15-16-10/h1-3,5H,4H2,(H,14,18)(H,15,16)

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Potential Energy
Epot(MMFF94)=37.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.116 g/mol  logS: -4.14668  SlogP: 2.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741449  Sterimol/B1: 2.36016  Sterimol/B2: 3.62638  Sterimol/B3: 4.46131
  Sterimol/B4: 5.68489  Sterimol/L: 15.9308 
 
 Surface and Volume Properties
  Accessible surface: 486.147  Positive charged surface: 193.739  Negative charged surface: 292.408  Volume: 244.5
  Hydrophobic surface: 316.699  Hydrophilic surface: 169.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.