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TYGER-ZINC01442826

 MMsINC code: MMs03950181
Type: Ionized
Formula: C10H10N3+
SMILES:   [NH2+]=C(N)c1nc2c(cc1)cccc2
InChI:   InChI=1/C10H9N3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-6H,(H3,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.211 g/mol  logS: -2.55483  SlogP: -0.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.16546e-08  Sterimol/B1: 2.09714  Sterimol/B2: 2.09785  Sterimol/B3: 4.12961
  Sterimol/B4: 4.28239  Sterimol/L: 12.2502 
 
 Surface and Volume Properties
  Accessible surface: 370.548  Positive charged surface: 231.578  Negative charged surface: 133.434  Volume: 173.375
  Hydrophobic surface: 226.346  Hydrophilic surface: 144.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03950180
TYGER-ZINC01442826