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IFLAB-ZINC04140239

 MMsINC code: MMs02022293
Type: Neutral
Formula: C11H17N5O3
SMILES:   O(C)c1nc(nc(N)c1[N+](=O)[O-])N1CCC(CC1)C
InChI:   InChI=1/C11H17N5O3/c1-7-3-5-15(6-4-7)11-13-9(12)8(16(17)18)10(14-11)19-2/h7H,3-6H2,1-2H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.289 g/mol  logS: -3.27027  SlogP: 1.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494825  Sterimol/B1: 3.0985  Sterimol/B2: 3.17181  Sterimol/B3: 5.11479
  Sterimol/B4: 5.22929  Sterimol/L: 14.2767 
 
 Surface and Volume Properties
  Accessible surface: 484.611  Positive charged surface: 352.38  Negative charged surface: 132.23  Volume: 241.875
  Hydrophobic surface: 278.603  Hydrophilic surface: 206.008
 
 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.