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NCID-ZINC05339766

 MMsINC code: MMs02452643
Type: Neutral
Formula: C11H12N4O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CCCCC1
InChI:   InChI=1/C11H12N4O4/c16-14(17)8-4-5-9(13-6-2-1-3-7-13)11-10(8)12-19-15(11)18/h4-5H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.241 g/mol  logS: -3.64461  SlogP: 1.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117623  Sterimol/B1: 2.77121  Sterimol/B2: 3.61656  Sterimol/B3: 3.6245
  Sterimol/B4: 6.30956  Sterimol/L: 13.5844 
 
 Surface and Volume Properties
  Accessible surface: 435.429  Positive charged surface: 222.479  Negative charged surface: 212.951  Volume: 220
  Hydrophobic surface: 269.803  Hydrophilic surface: 165.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.