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NCID-ZINC05759542

 MMsINC code: MMs02495468
Type: Ionized
Formula: C11H11ClN3O4-
SMILES:   Clc1nccc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H11ClN3O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-17H,3H2/q-1/t6-,8+,9+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.679 g/mol  logS: -1.12211  SlogP: 0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122742  Sterimol/B1: 2.84139  Sterimol/B2: 2.91465  Sterimol/B3: 4.36355
  Sterimol/B4: 5.85932  Sterimol/L: 12.7731 
 
 Surface and Volume Properties
  Accessible surface: 442.851  Positive charged surface: 251.863  Negative charged surface: 190.988  Volume: 229.75
  Hydrophobic surface: 288.231  Hydrophilic surface: 154.62
 
 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:


MMs02495467
NCID-ZINC05759542