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ENAMINE-ZINC02559719

 MMsINC code: MMs01251879
Type: Neutral
Formula: C6H11N3
SMILES:   n1ccn(C)c1CNC
InChI:   InChI=1/C6H11N3/c1-7-5-6-8-3-4-9(6)2/h3-4,7H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.54457  SlogP: 0.7651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906469  Sterimol/B1: 2.41369  Sterimol/B2: 3.03968  Sterimol/B3: 3.69839
  Sterimol/B4: 3.94481  Sterimol/L: 10.2411 
 
 Surface and Volume Properties
  Accessible surface: 323.664  Positive charged surface: 279.013  Negative charged surface: 44.651  Volume: 135.375
  Hydrophobic surface: 259.333  Hydrophilic surface: 64.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01251881
ENAMINE-ZINC02559719


MMs01251880
ENAMINE-ZINC02559719