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NCID-ZINC05215331

 MMsINC code: MMs02449518
Type: Neutral
Formula: C13H15ClN2O4
SMILES:   Clc1nc2n(ccc2c(c1)C)C1OCC(O)C(O)C1O
InChI:   InChI=1/C13H15ClN2O4/c1-6-4-9(14)15-12-7(6)2-3-16(12)13-11(19)10(18)8(17)5-20-13/h2-4,8,10-11,13,17-19H,5H2,1H3/t8-,10-,11+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=84.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.726 g/mol  logS: -3.10433  SlogP: 0.70512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812159  Sterimol/B1: 2.88262  Sterimol/B2: 3.40255  Sterimol/B3: 4.04621
  Sterimol/B4: 6.60722  Sterimol/L: 13.7649 
 
 Surface and Volume Properties
  Accessible surface: 496.884  Positive charged surface: 302.538  Negative charged surface: 188.808  Volume: 256.25
  Hydrophobic surface: 344.054  Hydrophilic surface: 152.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.