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CHEMBLOCK-ZINC04180619

 MMsINC code: MMs00545297
Type: Neutral
Formula: C10H14N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCNCC
InChI:   InChI=1/C10H14N4O4/c1-2-11-5-6-12-9-4-3-8(13(15)16)7-10(9)14(17)18/h3-4,7,11-12H,2,5-6H2,1H3

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Potential Energy
Epot(MMFF94)=77.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.246 g/mol  logS: -2.85595  SlogP: 1.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166944  Sterimol/B1: 2.42627  Sterimol/B2: 2.56959  Sterimol/B3: 3.50932
  Sterimol/B4: 5.85583  Sterimol/L: 16.4792 
 
 Surface and Volume Properties
  Accessible surface: 481.712  Positive charged surface: 256.968  Negative charged surface: 224.743  Volume: 225
  Hydrophobic surface: 271.099  Hydrophilic surface: 210.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00545298
CHEMBLOCK-ZINC04180619