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PUBCHEM-ZINC04085841

 MMsINC code: MMs03089026
Type: Neutral
Formula: C7H11N5O3
SMILES:   O(C)c1nc(nc(N)c1[N+](=O)[O-])N(C)C
InChI:   InChI=1/C7H11N5O3/c1-11(2)7-9-5(8)4(12(13)14)6(10-7)15-3/h1-3H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.197 g/mol  logS: -2.0009  SlogP: 0.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457806  Sterimol/B1: 2.86437  Sterimol/B2: 2.86493  Sterimol/B3: 3.54942
  Sterimol/B4: 6.88704  Sterimol/L: 11.1978 
 
 Surface and Volume Properties
  Accessible surface: 409.556  Positive charged surface: 308.967  Negative charged surface: 100.588  Volume: 186.625
  Hydrophobic surface: 229.32  Hydrophilic surface: 180.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.