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CHEMBRIDGE-ZINC04132194

 MMsINC code: MMs00762583
Type: Ionized
Formula: C12H19N4O3+
SMILES:   O1CCN(CC1)c1cc(NCC[NH3+])ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H18N4O3/c13-3-4-14-10-1-2-11(16(17)18)12(9-10)15-5-7-19-8-6-15/h1-2,9,14H,3-8,13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -1.85743  SlogP: 0.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534543  Sterimol/B1: 2.95163  Sterimol/B2: 3.45861  Sterimol/B3: 3.87717
  Sterimol/B4: 5.74114  Sterimol/L: 15.1623 
 
 Surface and Volume Properties
  Accessible surface: 497.363  Positive charged surface: 378.15  Negative charged surface: 119.213  Volume: 254.25
  Hydrophobic surface: 308.671  Hydrophilic surface: 188.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00762582
CHEMBRIDGE-ZINC04132194