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ASINEX-ZINC01646629

 MMsINC code: MMs00255547
Type: Neutral
Formula: C7H11N3
SMILES:   n1ccccc1NCCN
InChI:   InChI=1/C7H11N3/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.186 g/mol  logS: 0.07418  SlogP: 0.4522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022278  Sterimol/B1: 2.36772  Sterimol/B2: 2.42894  Sterimol/B3: 2.52198
  Sterimol/B4: 4.60318  Sterimol/L: 12.2004 
 
 Surface and Volume Properties
  Accessible surface: 344.996  Positive charged surface: 260.178  Negative charged surface: 84.8187  Volume: 146.875
  Hydrophobic surface: 227.982  Hydrophilic surface: 117.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00255549
ASINEX-ZINC01646629


MMs00255548
ASINEX-ZINC01646629