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ENAMINE-ZINC03123123

 MMsINC code: MMs01290737
Type: Neutral
Formula: C7H10N3+
SMILES:   [n+]1(cccnc1N)CC=C
InChI:   InChI=1/C7H9N3/c1-2-5-10-6-3-4-9-7(10)8/h2-4,6,8H,1,5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.178 g/mol  logS: -0.97621  SlogP: 0.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114969  Sterimol/B1: 2.3583  Sterimol/B2: 3.11414  Sterimol/B3: 3.45148
  Sterimol/B4: 5.08851  Sterimol/L: 10.4867 
 
 Surface and Volume Properties
  Accessible surface: 328.159  Positive charged surface: 240.079  Negative charged surface: 88.0808  Volume: 142.875
  Hydrophobic surface: 183.328  Hydrophilic surface: 144.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.