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ACDBLOCKS-ZINC04235098

 MMsINC code: MMs00002376
Type: Neutral
Formula: C10H14N3+
SMILES:   [nH+]1c2n(cc1C(C)(C)C)C=CC=N2
InChI:   InChI=1/C10H13N3/c1-10(2,3)8-7-13-6-4-5-11-9(13)12-8/h4-7H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -1.95741  SlogP: 1.7863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105528  Sterimol/B1: 2.25067  Sterimol/B2: 3.34608  Sterimol/B3: 4.02854
  Sterimol/B4: 4.93122  Sterimol/L: 11.6131 
 
 Surface and Volume Properties
  Accessible surface: 387.605  Positive charged surface: 301.989  Negative charged surface: 85.6154  Volume: 186.625
  Hydrophobic surface: 236.341  Hydrophilic surface: 151.264
 
 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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Ions/Tautomers related molecules


MMs00002377
ACDBLOCKS-ZINC04235098