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ENAMINE-ZINC00392310

 MMsINC code: MMs01229717
Type: Neutral
Formula: C5H8N3+
SMILES:   [n+]1(cccnc1N)C
InChI:   InChI=1/C5H7N3/c1-8-4-2-3-7-5(8)6/h2-4,6H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.14 g/mol  logS: -0.47998  SlogP: -0.1525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307929  Sterimol/B1: 2.10015  Sterimol/B2: 2.51307  Sterimol/B3: 2.66219
  Sterimol/B4: 4.99189  Sterimol/L: 8.33633 
 
 Surface and Volume Properties
  Accessible surface: 280.378  Positive charged surface: 235.255  Negative charged surface: 45.1223  Volume: 112.25
  Hydrophobic surface: 158.395  Hydrophilic surface: 121.983
 
 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.