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ASINEX-ZINC02545833

 MMsINC code: MMs00274604
Type: Ionized
Formula: C7H14N3+
SMILES:   [NH3+]CCCn1ccnc1C
InChI:   InChI=1/C7H13N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2-3,5,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.29349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.21 g/mol  logS: 0.25586  SlogP: 0.08992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11023  Sterimol/B1: 2.03769  Sterimol/B2: 2.5338  Sterimol/B3: 3.17165
  Sterimol/B4: 6.05958  Sterimol/L: 11.1054 
 
 Surface and Volume Properties
  Accessible surface: 361.476  Positive charged surface: 297.371  Negative charged surface: 64.1043  Volume: 156
  Hydrophobic surface: 241.835  Hydrophilic surface: 119.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00274602
ASINEX-ZINC02545833