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NCID-ZINC05339769

 MMsINC code: MMs02452646
Type: Neutral
Formula: C10H10N4O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N1CCCC1
InChI:   InChI=1/C10H10N4O4/c15-13(16)7-3-4-8(12-5-1-2-6-12)10-9(7)11-18-14(10)17/h3-4H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.214 g/mol  logS: -3.44284  SlogP: 0.9696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104354  Sterimol/B1: 3.10255  Sterimol/B2: 3.36843  Sterimol/B3: 3.38865
  Sterimol/B4: 6.36383  Sterimol/L: 12.4342 
 
 Surface and Volume Properties
  Accessible surface: 418.38  Positive charged surface: 205.291  Negative charged surface: 213.089  Volume: 204.125
  Hydrophobic surface: 244.008  Hydrophilic surface: 174.372
 
 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.