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KEYORGANICS-ZINC04090559

 MMsINC code: MMs02122167
Type: Neutral
Formula: C12H11ClN4O4
SMILES:   Clc1cc([N+](=O)[O-])c(-n2nc(nc2C)C(OCC)=O)cc1
InChI:   InChI=1/C12H11ClN4O4/c1-3-21-12(18)11-14-7(2)16(15-11)9-5-4-8(13)6-10(9)17(19)20/h4-6H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.697 g/mol  logS: -3.75882  SlogP: 2.31402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100381  Sterimol/B1: 3.84462  Sterimol/B2: 4.12303  Sterimol/B3: 4.38202
  Sterimol/B4: 4.66094  Sterimol/L: 17.2294 
 
 Surface and Volume Properties
  Accessible surface: 526.46  Positive charged surface: 247.48  Negative charged surface: 278.98  Volume: 257.5
  Hydrophobic surface: 355.674  Hydrophilic surface: 170.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.