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PUBCHEM-ZINC05818427

 MMsINC code: MMs03397566
Type: Neutral
Formula: C10H13N3
SMILES:   [nH]1c2cc(ccc2nc1C(N)C)C
InChI:   InChI=1/C10H13N3/c1-6-3-4-8-9(5-6)13-10(12-8)7(2)11/h3-5,7H,11H2,1-2H3,(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -2.10245  SlogP: 1.98652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667189  Sterimol/B1: 2.95364  Sterimol/B2: 3.38912  Sterimol/B3: 3.49927
  Sterimol/B4: 4.83913  Sterimol/L: 12.7815 
 
 Surface and Volume Properties
  Accessible surface: 400.211  Positive charged surface: 266.729  Negative charged surface: 133.481  Volume: 182.25
  Hydrophobic surface: 275.961  Hydrophilic surface: 124.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03397567
PUBCHEM-ZINC05818427