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ENAMINE-ZINC01673364

 MMsINC code: MMs01243281
Type: Ionized
Formula: C8H15N4+
SMILES:   [NH2+](CCC#N)CCNCCC#N
InChI:   InChI=1/C8H14N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-2,5-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.236 g/mol  logS: 0.38139  SlogP: -1.03323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344501  Sterimol/B1: 2.22037  Sterimol/B2: 2.42638  Sterimol/B3: 2.65437
  Sterimol/B4: 3.43676  Sterimol/L: 16.9481 
 
 Surface and Volume Properties
  Accessible surface: 430.64  Positive charged surface: 326.955  Negative charged surface: 103.685  Volume: 185.375
  Hydrophobic surface: 211.559  Hydrophilic surface: 219.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01243279
ENAMINE-ZINC01673364