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ASINEX-ZINC01556606

 MMsINC code: MMs00255265
Type: Ionized
Formula: C5H12N3O+
SMILES:   O=C(N)N1CC[NH2+]CC1
InChI:   InChI=1/C5H11N3O/c6-5(9)8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.08533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.171 g/mol  logS: 0.50428  SlogP: -2.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154892  Sterimol/B1: 2.55925  Sterimol/B2: 2.74377  Sterimol/B3: 3.4021
  Sterimol/B4: 4.89295  Sterimol/L: 9.34332 
 
 Surface and Volume Properties
  Accessible surface: 310.771  Positive charged surface: 270.242  Negative charged surface: 40.5291  Volume: 129.125
  Hydrophobic surface: 147.771  Hydrophilic surface: 163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00255264
ASINEX-ZINC01556606