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PUBCHEM-ZINC05893122

 MMsINC code: MMs03432664
Type: Ionized
Formula: C7H13N4O3+
SMILES:   OC(Cn1c(ncc1[N+](=O)[O-])C)C[NH3+]
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/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.206 g/mol  logS: -0.44132  SlogP: -1.03108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120877  Sterimol/B1: 2.07065  Sterimol/B2: 2.96153  Sterimol/B3: 2.98114
  Sterimol/B4: 7.7058  Sterimol/L: 11.1861 
 
 Surface and Volume Properties
  Accessible surface: 383.506  Positive charged surface: 261.503  Negative charged surface: 122.003  Volume: 179.5
  Hydrophobic surface: 194.657  Hydrophilic surface: 188.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03432663
PUBCHEM-ZINC05893122