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CHEMSTAR-ZINC02164513

 MMsINC code: MMs01080403
Type: Neutral
Formula: C11H13N3O4
SMILES:   O1CCN(CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H13N3O4/c15-11(13-4-6-18-7-5-13)12-9-2-1-3-10(8-9)14(16)17/h1-3,8H,4-7H2,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -2.40391  SlogP: 1.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344503  Sterimol/B1: 2.52558  Sterimol/B2: 2.7812  Sterimol/B3: 3.52481
  Sterimol/B4: 6.26671  Sterimol/L: 14.5435 
 
 Surface and Volume Properties
  Accessible surface: 451.099  Positive charged surface: 280.134  Negative charged surface: 170.965  Volume: 220.125
  Hydrophobic surface: 322.609  Hydrophilic surface: 128.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.