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NCID-ZINC05759111

 MMsINC code: MMs02495216
Type: Neutral
Formula: C10H11ClN2O4
SMILES:   ClCC1OC2N3C=C(C)C(=O)N=C3OC2C1O
InChI:   InChI=1/C10H11ClN2O4/c1-4-3-13-9-7(6(14)5(2-11)16-9)17-10(13)12-8(4)15/h3,5-7,9,14H,2H2,1H3/t5-,6+,7+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=52.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.661 g/mol  logS: -1.53817  SlogP: -0.1882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129567  Sterimol/B1: 3.13629  Sterimol/B2: 3.90388  Sterimol/B3: 4.15515
  Sterimol/B4: 4.93811  Sterimol/L: 12.3291 
 
 Surface and Volume Properties
  Accessible surface: 431.293  Positive charged surface: 244.94  Negative charged surface: 186.353  Volume: 211
  Hydrophobic surface: 224.291  Hydrophilic surface: 207.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.