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APOLLO-ZINC02572587

 MMsINC code: MMs00054783
Type: Ionized
Formula: C12H18N4+2
SMILES:   [nH+]1c2c([nH]c1CN1CC[NH2+]CC1)cccc2
InChI:   InChI=1/C12H16N4/c1-2-4-11-10(3-1)14-12(15-11)9-16-7-5-13-6-8-16/h1-4,13H,5-9H2,(H,14,15)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.304 g/mol  logS: -1.37485  SlogP: -0.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893716  Sterimol/B1: 2.61886  Sterimol/B2: 3.22454  Sterimol/B3: 3.97718
  Sterimol/B4: 4.88909  Sterimol/L: 14.2379 
 
 Surface and Volume Properties
  Accessible surface: 461.723  Positive charged surface: 376.85  Negative charged surface: 84.8726  Volume: 228.5
  Hydrophobic surface: 333.973  Hydrophilic surface: 127.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00054780
APOLLO-ZINC02572587