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LOPAC-ZINC03871886

 MMsINC code: MMs02125944
Type: Ionized
Formula: C8H16N4O+2
SMILES:   O=C(NCCc1[nH+]c[nH]c1)CC[NH3+]
InChI:   InChI=1/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.55671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.243 g/mol  logS: 0.12588  SlogP: -1.88053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335805  Sterimol/B1: 2.34148  Sterimol/B2: 2.35158  Sterimol/B3: 3.23673
  Sterimol/B4: 4.59239  Sterimol/L: 14.9262 
 
 Surface and Volume Properties
  Accessible surface: 432.137  Positive charged surface: 401.401  Negative charged surface: 30.7365  Volume: 188.375
  Hydrophobic surface: 189.413  Hydrophilic surface: 242.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02125943
LOPAC-ZINC03871886