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PUBCHEM-ZINC05456368

 MMsINC code: MMs03274866
Type: Neutral
Formula: C9H16N4O4
SMILES:   O(C(=O)C1NC(=NCCC1)N[N+](=O)[O-])C(C)C
InChI:   InChI=1/C9H16N4O4/c1-6(2)17-8(14)7-4-3-5-10-9(11-7)12-13(15)16/h6-7H,3-5H2,1-2H3,(H2,10,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.251 g/mol  logS: -2.1867  SlogP: -0.1727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822676  Sterimol/B1: 2.70128  Sterimol/B2: 3.87369  Sterimol/B3: 3.88481
  Sterimol/B4: 5.92456  Sterimol/L: 13.5689 
 
 Surface and Volume Properties
  Accessible surface: 460.06  Positive charged surface: 295.861  Negative charged surface: 164.199  Volume: 216.75
  Hydrophobic surface: 250.758  Hydrophilic surface: 209.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.