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PUBCHEM-ZINC05116468

 MMsINC code: MMs03204209
Type: Neutral
Formula: C5H9N3
SMILES:   n1cc(n(C)c1C)N
InChI:   InChI=1/C5H9N3/c1-4-7-3-5(6)8(4)2/h3H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.148 g/mol  logS: 0.09246  SlogP: 0.66992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519271  Sterimol/B1: 2.10187  Sterimol/B2: 2.51216  Sterimol/B3: 3.60595
  Sterimol/B4: 4.09336  Sterimol/L: 9.03036 
 
 Surface and Volume Properties
  Accessible surface: 291.45  Positive charged surface: 227.316  Negative charged surface: 64.1341  Volume: 116
  Hydrophobic surface: 216.794  Hydrophilic surface: 74.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.