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TYGER-ZINC01442800

 MMsINC code: MMs03950172
Type: Neutral
Formula: C7H11N3
SMILES:   n1(cccc1)CCC(N)=N
InChI:   InChI=1/C7H11N3/c8-7(9)3-6-10-4-1-2-5-10/h1-2,4-5H,3,6H2,(H3,8,9)

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Potential Energy
Epot(MMFF94)=4.13392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.186 g/mol  logS: -0.08335  SlogP: 1.08057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133274  Sterimol/B1: 2.82613  Sterimol/B2: 2.91242  Sterimol/B3: 3.56655
  Sterimol/B4: 4.32304  Sterimol/L: 11.2975 
 
 Surface and Volume Properties
  Accessible surface: 335.717  Positive charged surface: 214.643  Negative charged surface: 121.074  Volume: 145.875
  Hydrophobic surface: 189.349  Hydrophilic surface: 146.368
 
 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


MMs03950173
TYGER-ZINC01442800