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PUBCHEM-ZINC05818387

 MMsINC code: MMs03397540
Type: Neutral
Formula: C10H13N3
SMILES:   [nH]1c2cc(ccc2nc1CCN)C
InChI:   InChI=1/C10H13N3/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4-5,11H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -1.83671  SlogP: 1.37249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033167  Sterimol/B1: 2.7458  Sterimol/B2: 3.0267  Sterimol/B3: 3.26575
  Sterimol/B4: 4.75948  Sterimol/L: 13.776 
 
 Surface and Volume Properties
  Accessible surface: 403.08  Positive charged surface: 286.124  Negative charged surface: 116.956  Volume: 183.375
  Hydrophobic surface: 292.604  Hydrophilic surface: 110.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03397541
PUBCHEM-ZINC05818387