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PUBCHEM-ZINC05845550

 MMsINC code: MMs03413367
Type: Neutral
Formula: C10H11N3O3
SMILES:   O=C1NC(=O)NC=C1NC(=O)\C=C/C=C/C
InChI:   InChI=1/C10H11N3O3/c1-2-3-4-5-8(14)12-7-6-11-10(16)13-9(7)15/h2-6H,1H3,(H,12,14)(H2,11,13,15,16)/b3-2+,5-4-

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Potential Energy
Epot(MMFF94)=42.3894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.216 g/mol  logS: -2.61052  SlogP: -0.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576653  Sterimol/B1: 2.04115  Sterimol/B2: 2.5443  Sterimol/B3: 4.00629
  Sterimol/B4: 6.25678  Sterimol/L: 13.7846 
 
 Surface and Volume Properties
  Accessible surface: 440.367  Positive charged surface: 250.831  Negative charged surface: 189.536  Volume: 202.125
  Hydrophobic surface: 234.212  Hydrophilic surface: 206.155
 
 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: no related molecules available.