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PUBCHEM-ZINC05893122

 MMsINC code: MMs03432663
Type: Neutral
Formula: C7H12N4O3
SMILES:   OC(CN)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C7H12N4O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4,8H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=34.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: -0.46571  SlogP: -0.31428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114426  Sterimol/B1: 2.07968  Sterimol/B2: 2.90009  Sterimol/B3: 2.90517
  Sterimol/B4: 7.76936  Sterimol/L: 11.1998 
 
 Surface and Volume Properties
  Accessible surface: 380.516  Positive charged surface: 241.269  Negative charged surface: 139.248  Volume: 177.875
  Hydrophobic surface: 198.152  Hydrophilic surface: 182.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03432664
PUBCHEM-ZINC05893122