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PUBCHEM-ZINC06691153

 MMsINC code: MMs03838636
Type: Ionized
Formula: C9H20N5O3+
SMILES:   O=C(NCCC(=O)[O-])C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C9H19N5O3/c10-6(2-1-4-14-9(11)12)8(17)13-5-3-7(15)16/h6H,1-5,10H2,(H,13,17)(H,15,16)(H4,11,12,14)/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-50.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.291 g/mol  logS: -0.26798  SlogP: -5.7033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050859  Sterimol/B1: 2.69633  Sterimol/B2: 3.71283  Sterimol/B3: 3.8398
  Sterimol/B4: 4.41242  Sterimol/L: 17.2785 
 
 Surface and Volume Properties
  Accessible surface: 514.154  Positive charged surface: 390.191  Negative charged surface: 123.963  Volume: 237
  Hydrophobic surface: 166.729  Hydrophilic surface: 347.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  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:


MMs03838635
PUBCHEM-ZINC06691153