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AURORAFEINCHEMIE-ZINC06740895

 MMsINC code: MMs00480698
Type: Neutral
Formula: C10H9N3O3
SMILES:   O=C1c2nccnc2NC=C1C(OCC)=O
InChI:   InChI=1/C10H9N3O3/c1-2-16-10(15)6-5-13-9-7(8(6)14)11-3-4-12-9/h3-5H,2H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=64.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -0.60053  SlogP: 0.5318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0111617  Sterimol/B1: 2.37462  Sterimol/B2: 2.37589  Sterimol/B3: 3.00629
  Sterimol/B4: 5.61387  Sterimol/L: 14.3089 
 
 Surface and Volume Properties
  Accessible surface: 411.793  Positive charged surface: 292.586  Negative charged surface: 119.207  Volume: 193.25
  Hydrophobic surface: 244.252  Hydrophilic surface: 167.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.