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PUBCHEM-ZINC01567191

 MMsINC code: MMs02814693
Type: Neutral
Formula: C12H21N4O3+
SMILES:   O1CC[N+](CC1)(CCCCn1ccnc1[N+](=O)[O-])C
InChI:   InChI=1/C12H21N4O3/c1-16(8-10-19-11-9-16)7-3-2-5-14-6-4-13-12(14)15(17)18/h4,6H,2-3,5,7-11H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.325 g/mol  logS: -1.73761  SlogP: 1.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817923  Sterimol/B1: 2.44854  Sterimol/B2: 2.54053  Sterimol/B3: 4.32472
  Sterimol/B4: 6.07084  Sterimol/L: 15.0355 
 
 Surface and Volume Properties
  Accessible surface: 485.654  Positive charged surface: 365.026  Negative charged surface: 120.628  Volume: 256.5
  Hydrophobic surface: 327.848  Hydrophilic surface: 157.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.