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NCID-ZINC04984272

 MMsINC code: MMs02424230
Type: Neutral
Formula: C10H11ClN4O4
SMILES:   Clc1ncnc2c1[nH]nc2C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H11ClN4O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)/t3-,7+,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=89.3126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.675 g/mol  logS: -1.39515  SlogP: -0.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142961  Sterimol/B1: 2.38111  Sterimol/B2: 2.83325  Sterimol/B3: 5.21647
  Sterimol/B4: 5.37294  Sterimol/L: 13.8056 
 
 Surface and Volume Properties
  Accessible surface: 460.901  Positive charged surface: 295.806  Negative charged surface: 165.095  Volume: 225.375
  Hydrophobic surface: 209.464  Hydrophilic surface: 251.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.