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PUBCHEM-ZINC05975089

 MMsINC code: MMs03470764
Type: Ionized
Formula: C7H13N4O3+
SMILES:   OC(CCn1ccnc1[N+](=O)[O-])C[NH3+]
InChI:   InChI=1/C7H12N4O3/c8-5-6(12)1-3-10-4-2-9-7(10)11(13)14/h2,4,6,12H,1,3,5,8H2/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=37.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.206 g/mol  logS: -0.94128  SlogP: -0.9494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927474  Sterimol/B1: 2.49391  Sterimol/B2: 3.16838  Sterimol/B3: 3.7
  Sterimol/B4: 5.58782  Sterimol/L: 12.5712 
 
 Surface and Volume Properties
  Accessible surface: 396.386  Positive charged surface: 278.629  Negative charged surface: 117.757  Volume: 180.875
  Hydrophobic surface: 168.306  Hydrophilic surface: 228.08
 
 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:


MMs03470763
PUBCHEM-ZINC05975089