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PUBCHEM-ZINC05117602

 MMsINC code: MMs03205172
Type: Ionized
Formula: C8H13N4O3+
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])C[NH+]1CC1
InChI:   InChI=1/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.217 g/mol  logS: -1.09488  SlogP: -1.6829  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101363  Sterimol/B1: 2.37501  Sterimol/B2: 2.98269  Sterimol/B3: 3.78145
  Sterimol/B4: 5.83001  Sterimol/L: 12.306 
 
 Surface and Volume Properties
  Accessible surface: 409.34  Positive charged surface: 295.838  Negative charged surface: 113.502  Volume: 191.25
  Hydrophobic surface: 258.002  Hydrophilic surface: 151.338
 
 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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MMs03205171
PUBCHEM-ZINC05117602