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NCID-ZINC05183230

 MMsINC code: MMs02446870
Type: Ionized
Formula: C11H11ClN3O4-
SMILES:   Clc1c2c(ncc1)n(nc2)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H11ClN3O4/c12-6-1-2-13-10-5(6)3-14-15(10)11-9(18)8(17)7(4-16)19-11/h1-3,7-9,11,16-17H,4H2/q-1/t7-,8+,9+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=68.7111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.679 g/mol  logS: -1.91093  SlogP: 0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12556  Sterimol/B1: 3.51516  Sterimol/B2: 3.98712  Sterimol/B3: 4.15897
  Sterimol/B4: 5.16702  Sterimol/L: 13.4362 
 
 Surface and Volume Properties
  Accessible surface: 455.388  Positive charged surface: 264.778  Negative charged surface: 184.676  Volume: 227.625
  Hydrophobic surface: 319.933  Hydrophilic surface: 135.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02446869
NCID-ZINC05183230