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PUBCHEM-ZINC05881932

 MMsINC code: MMs03426829
Type: Neutral
Formula: C13H20N4O6
SMILES:   O(C(C)(C)C)C(=O)N(C(Cc1[nH]cnc1[N+](=O)[O-])C(OC)=O)C
InChI:   InChI=1/C13H20N4O6/c1-13(2,3)23-12(19)16(4)9(11(18)22-5)6-8-10(17(20)21)15-7-14-8/h7,9H,6H2,1-5H3,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=87.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.325 g/mol  logS: -2.81174  SlogP: 1.26887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212164  Sterimol/B1: 3.20203  Sterimol/B2: 3.45528  Sterimol/B3: 5.35024
  Sterimol/B4: 7.65899  Sterimol/L: 13.6357 
 
 Surface and Volume Properties
  Accessible surface: 540.251  Positive charged surface: 376.162  Negative charged surface: 164.089  Volume: 292.625
  Hydrophobic surface: 341.829  Hydrophilic surface: 198.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.