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NCID-ZINC05339801

 MMsINC code: MMs02452673
Type: Neutral
Formula: C11H12N4O4
SMILES:   o1[n+]([O-])c2cc(N3CCCCC3)c([N+](=O)[O-])cc2n1
InChI:   InChI=1/C11H12N4O4/c16-14(17)11-6-8-9(15(18)19-12-8)7-10(11)13-4-2-1-3-5-13/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.469 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: 0.137911  Sterimol/B1: 3.58453  Sterimol/B2: 3.65831  Sterimol/B3: 4.15282
  Sterimol/B4: 6.61719  Sterimol/L: 12.63 
 
 Surface and Volume Properties
  Accessible surface: 433.365  Positive charged surface: 214.831  Negative charged surface: 218.533  Volume: 218.875
  Hydrophobic surface: 265.875  Hydrophilic surface: 167.49
 
 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.