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PUBCHEM-ZINC05335957

 MMsINC code: MMs03243451
Type: Neutral
Formula: C9H12N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC(N)C
InChI:   InChI=1/C9H12N4O4/c1-6(10)5-11-8-3-2-7(12(14)15)4-9(8)13(16)17/h2-4,6,11H,5,10H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=81.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: -2.78037  SlogP: 1.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343137  Sterimol/B1: 2.69708  Sterimol/B2: 3.0301  Sterimol/B3: 3.04747
  Sterimol/B4: 6.16963  Sterimol/L: 14.0712 
 
 Surface and Volume Properties
  Accessible surface: 436.637  Positive charged surface: 215.416  Negative charged surface: 221.221  Volume: 204.375
  Hydrophobic surface: 202.269  Hydrophilic surface: 234.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03243452
PUBCHEM-ZINC05335957