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PUBCHEM-ZINC05116858

 MMsINC code: MMs03204518
Type: Ionized
Formula: C7H15N5+2
SMILES:   [nH+]1c[nH]cc1CCCNC(=[NH2+])N
InChI:   InChI=1/C7H13N5/c8-7(9)11-3-1-2-6-4-10-5-12-6/h4-5H,1-3H2,(H,10,12)(H4,8,9,11)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-53.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.232 g/mol  logS: -0.65058  SlogP: -2.57523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546883  Sterimol/B1: 2.24934  Sterimol/B2: 2.68444  Sterimol/B3: 3.60542
  Sterimol/B4: 4.05669  Sterimol/L: 13.6948 
 
 Surface and Volume Properties
  Accessible surface: 403.493  Positive charged surface: 373.698  Negative charged surface: 29.7948  Volume: 174.125
  Hydrophobic surface: 143.998  Hydrophilic surface: 259.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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:


MMs03204517
PUBCHEM-ZINC05116858