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MAYBRIDGE-ZINC00071097

 MMsINC code: MMs02127374
Type: Neutral
Formula: C14H11N3O4
SMILES:   O=C1N(N(C)C)C(=O)c2c3c1cc([N+](=O)[O-])cc3ccc2
InChI:   InChI=1/C14H11N3O4/c1-15(2)16-13(18)10-5-3-4-8-6-9(17(20)21)7-11(12(8)10)14(16)19/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.259 g/mol  logS: -4.37571  SlogP: 1.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629949  Sterimol/B1: 2.38367  Sterimol/B2: 4.76805  Sterimol/B3: 4.7736
  Sterimol/B4: 6.24906  Sterimol/L: 13.3832 
 
 Surface and Volume Properties
  Accessible surface: 461.036  Positive charged surface: 253.358  Negative charged surface: 197.108  Volume: 243.875
  Hydrophobic surface: 326.92  Hydrophilic surface: 134.116
 
 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.