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PUBCHEM-ZINC05893018

 MMsINC code: MMs03432625
Type: Ionized
Formula: C7H13N4O3+
SMILES:   OC(Cn1cc([N+](=O)[O-])nc1C)C[NH3+]
InChI:   InChI=1/C7H12N4O3/c1-5-9-7(11(13)14)4-10(5)3-6(12)2-8/h4,6,12H,2-3,8H2,1H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.188 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: 0.106343  Sterimol/B1: 2.09859  Sterimol/B2: 2.94708  Sterimol/B3: 3.35033
  Sterimol/B4: 7.09773  Sterimol/L: 12.9393 
 
 Surface and Volume Properties
  Accessible surface: 399.951  Positive charged surface: 255.687  Negative charged surface: 144.264  Volume: 181.5
  Hydrophobic surface: 169.136  Hydrophilic surface: 230.815
 
 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:


MMs03432624
PUBCHEM-ZINC05893018