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PUBCHEM-ZINC05116475

 MMsINC code: MMs03204215
Type: Neutral
Formula: C10H16N4O4
SMILES:   O(C(=O)CN(C)C)CCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C10H16N4O4/c1-8-11-6-9(14(16)17)13(8)4-5-18-10(15)7-12(2)3/h6H,4-5,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.262 g/mol  logS: -1.28295  SlogP: 0.47092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553777  Sterimol/B1: 2.06479  Sterimol/B2: 2.81195  Sterimol/B3: 3.57509
  Sterimol/B4: 7.75204  Sterimol/L: 14.7649 
 
 Surface and Volume Properties
  Accessible surface: 490.655  Positive charged surface: 347.584  Negative charged surface: 143.071  Volume: 233
  Hydrophobic surface: 363.141  Hydrophilic surface: 127.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.