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OAKWOOD-ZINC02599565

 MMsINC code: MMs02547286
Type: Ionized
Formula: C8H16N5+
SMILES:   [NH+]1(CCN(CC1)C(N)=N)CCC#N
InChI:   InChI=1/C8H15N5/c9-2-1-3-12-4-6-13(7-5-12)8(10)11/h1,3-7H2,(H3,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.75499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.251 g/mol  logS: -0.08672  SlogP: -2.00595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986218  Sterimol/B1: 2.31077  Sterimol/B2: 3.17141  Sterimol/B3: 3.21725
  Sterimol/B4: 4.99359  Sterimol/L: 13.739 
 
 Surface and Volume Properties
  Accessible surface: 398.794  Positive charged surface: 310.456  Negative charged surface: 88.3386  Volume: 190.5
  Hydrophobic surface: 168.226  Hydrophilic surface: 230.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02547284
OAKWOOD-ZINC02599565