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ASINEX-ZINC06667698

 MMsINC code: MMs00441926
Type: Neutral
Formula: C6H11N3
SMILES:   n1ccn(c1)CCNC
InChI:   InChI=1/C6H11N3/c1-7-2-4-9-5-3-8-6-9/h3,5-7H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.83032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.34995  SlogP: 0.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106662  Sterimol/B1: 2.15743  Sterimol/B2: 3.40406  Sterimol/B3: 3.60821
  Sterimol/B4: 3.80601  Sterimol/L: 11.4567 
 
 Surface and Volume Properties
  Accessible surface: 328.369  Positive charged surface: 285.727  Negative charged surface: 42.6423  Volume: 136.25
  Hydrophobic surface: 266.383  Hydrophilic surface: 61.986
 
 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


MMs00441927
ASINEX-ZINC06667698


MMs00441928
ASINEX-ZINC06667698