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CHEMDIV-ZINC06821966

 MMsINC code: MMs01044156
Type: Neutral
Formula: C12H13N3O3
SMILES:   o1c(nnc1C(=O)NCCCO)-c1ccccc1
InChI:   InChI=1/C12H13N3O3/c16-8-4-7-13-10(17)12-15-14-11(18-12)9-5-2-1-3-6-9/h1-3,5-6,16H,4,7-8H2,(H,13,17)

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Potential Energy
Epot(MMFF94)=47.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -3.32909  SlogP: 0.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00691733  Sterimol/B1: 2.37502  Sterimol/B2: 2.37712  Sterimol/B3: 3.58057
  Sterimol/B4: 3.95342  Sterimol/L: 18.3477 
 
 Surface and Volume Properties
  Accessible surface: 497.596  Positive charged surface: 302.475  Negative charged surface: 195.121  Volume: 229.25
  Hydrophobic surface: 317.111  Hydrophilic surface: 180.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.