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PUBCHEM-ZINC06522546

 MMsINC code: MMs03780846
Type: Neutral
Formula: C8H11N3
SMILES:   N(=C(N)N)c1ccc(cc1)C
InChI:   InChI=1/C8H11N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.36033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.197 g/mol  logS: -2.20886  SlogP: 0.89992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057096  Sterimol/B1: 2.73773  Sterimol/B2: 2.88861  Sterimol/B3: 3.17351
  Sterimol/B4: 4.33978  Sterimol/L: 11.7181 
 
 Surface and Volume Properties
  Accessible surface: 353.599  Positive charged surface: 235.297  Negative charged surface: 118.302  Volume: 155.25
  Hydrophobic surface: 218.517  Hydrophilic surface: 135.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03780847
PUBCHEM-ZINC06522546