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ACROSORGANICS-ZINC04284033

 MMsINC code: MMs00017969
Type: Neutral
Formula: C5H4ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])c(nc1)N
InChI:   InChI=1/C5H4ClN3O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.559 g/mol  logS: -1.6834  SlogP: 1.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147977  Sterimol/B1: 2.4139  Sterimol/B2: 2.4298  Sterimol/B3: 3.15612
  Sterimol/B4: 4.80399  Sterimol/L: 10.0218 
 
 Surface and Volume Properties
  Accessible surface: 311.218  Positive charged surface: 130.28  Negative charged surface: 180.938  Volume: 130.875
  Hydrophobic surface: 155.91  Hydrophilic surface: 155.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.