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ASINEX-ZINC06667697

 MMsINC code: MMs00441923
Type: Neutral
Formula: C7H13N3
SMILES:   n1ccn(CCNC)c1C
InChI:   InChI=1/C7H13N3/c1-7-9-4-6-10(7)5-3-8-2/h4,6,8H,3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: 0.35766  SlogP: 0.67732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110465  Sterimol/B1: 2.0504  Sterimol/B2: 2.69293  Sterimol/B3: 3.04379
  Sterimol/B4: 6.1376  Sterimol/L: 11.2889 
 
 Surface and Volume Properties
  Accessible surface: 357.69  Positive charged surface: 292.106  Negative charged surface: 65.5844  Volume: 154.875
  Hydrophobic surface: 296.204  Hydrophilic surface: 61.486
 
 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


MMs00441925
ASINEX-ZINC06667697


MMs00441924
ASINEX-ZINC06667697