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PUBCHEM-ZINC06792175

 MMsINC code: MMs03860554
Type: Neutral
Formula: C10H9N3O3
SMILES:   O=C1NC(=O)NC(=O)C1=C1N(C=CC=C1)C
InChI:   InChI=1/C10H9N3O3/c1-13-5-3-2-4-6(13)7-8(14)11-10(16)12-9(7)15/h2-5H,1H3,(H2,11,12,14,15,16)

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Potential Energy
Epot(MMFF94)=46.8193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -1.93387  SlogP: -0.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695956  Sterimol/B1: 2.10588  Sterimol/B2: 2.31796  Sterimol/B3: 3.54358
  Sterimol/B4: 6.0074  Sterimol/L: 12.4499 
 
 Surface and Volume Properties
  Accessible surface: 384.703  Positive charged surface: 231.782  Negative charged surface: 152.921  Volume: 186.375
  Hydrophobic surface: 204.94  Hydrophilic surface: 179.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.