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ACDBLOCKS-ZINC02534065

 MMsINC code: MMs00000648
Type: Neutral
Formula: C6H16N3O+
SMILES:   OCCCCC[NH+]=C(N)N
InChI:   InChI=1/C6H15N3O/c7-6(8)9-4-2-1-3-5-10/h10H,1-5H2,(H4,7,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-57.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.214 g/mol  logS: -0.28946  SlogP: -2.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291872  Sterimol/B1: 2.3749  Sterimol/B2: 2.37577  Sterimol/B3: 2.89722
  Sterimol/B4: 3.42106  Sterimol/L: 13.9894 
 
 Surface and Volume Properties
  Accessible surface: 373.805  Positive charged surface: 315.508  Negative charged surface: 58.2974  Volume: 156.375
  Hydrophobic surface: 174.896  Hydrophilic surface: 198.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.