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ASINEX-ZINC01744297

 MMsINC code: MMs00256064
Type: Neutral
Formula: C12H13N3O2
SMILES:   OC(=O)CCCNc1ncnc2c1cccc2
InChI:   InChI=1/C12H13N3O2/c16-11(17)6-3-7-13-12-9-4-1-2-5-10(9)14-8-15-12/h1-2,4-5,8H,3,6-7H2,(H,16,17)(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.32167  SlogP: 1.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120739  Sterimol/B1: 2.37408  Sterimol/B2: 2.37661  Sterimol/B3: 2.56203
  Sterimol/B4: 7.23622  Sterimol/L: 15.5282 
 
 Surface and Volume Properties
  Accessible surface: 456.603  Positive charged surface: 297.445  Negative charged surface: 153.622  Volume: 218.875
  Hydrophobic surface: 275.407  Hydrophilic surface: 181.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00256065
ASINEX-ZINC01744297