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PUBCHEM-ZINC05973908

 MMsINC code: MMs03469460
Type: Ionized
Formula: C14H11Cl2N4O4-
SMILES:   Clc1cc2nc3n(cnc3nc2cc1Cl)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C14H11Cl2N4O4/c15-5-1-7-8(2-6(5)16)19-13-12(18-7)17-4-20(13)14-11(23)10(22)9(3-21)24-14/h1-2,4,9-11,14,21-22H,3H2/q-1/t9-,10+,11+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=77.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.172 g/mol  logS: -4.5766  SlogP: 1.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844082  Sterimol/B1: 3.80973  Sterimol/B2: 4.18738  Sterimol/B3: 4.70003
  Sterimol/B4: 5.9335  Sterimol/L: 16.5729 
 
 Surface and Volume Properties
  Accessible surface: 544.564  Positive charged surface: 260.698  Negative charged surface: 283.867  Volume: 288.375
  Hydrophobic surface: 356.882  Hydrophilic surface: 187.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs03469459
PUBCHEM-ZINC05973908