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APOLLO-ZINC02572587

 MMsINC code: MMs00054782
Type: Ionized
Formula: C12H17N4+
SMILES:   [NH2+]1CCN(CC1)Cc1[nH]c2c(n1)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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.296 g/mol  logS: -1.39924  SlogP: 0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102996  Sterimol/B1: 3.09198  Sterimol/B2: 3.4801  Sterimol/B3: 3.82357
  Sterimol/B4: 3.96615  Sterimol/L: 14.0995 
 
 Surface and Volume Properties
  Accessible surface: 459.166  Positive charged surface: 353.841  Negative charged surface: 105.325  Volume: 228
  Hydrophobic surface: 350.351  Hydrophilic surface: 108.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00054780
APOLLO-ZINC02572587