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PUBCHEM-ZINC06037846

MMsINC code: MMs03507922

Type: Ionized
Formula: C3H8N+
SMILES:   [NH2+]1CC1C
InChI:   InChI=1/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3/p+1/t3-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 58.104 g/mol  logS: 0.19086  SlogP: -1.0481  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.32805  Sterimol/B1: 2.56456  Sterimol/B2: 2.71643  Sterimol/B3: 2.78961
  Sterimol/B4: 3.12144  Sterimol/L: 6.83663 
 
 Surface and Volume Properties
  Accessible surface: 226.466  Positive charged surface: 202.82  Negative charged surface: 23.6455  Volume: 73.125
  Hydrophobic surface: 166.559  Hydrophilic surface: 59.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03507921
PUBCHEM-ZINC06037846