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NCID-ZINC01617620

 MMsINC code: MMs02266723
Type: Neutral
Formula: C18H11ClN6O7
SMILES:   Clc1cnc(Oc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2[N+](=O)[
O-])nc1
InChI:   InChI=1/C18H11ClN6O7/c19-10-8-20-18(21-9-10)32-15-6-5-11(7-14(15)25(30)31)22-17(27)23-16(26)12-3-1-2-4-13(12)24(28)29/h1-9H,(H2,22,23,26,27)

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Potential Energy
Epot(MMFF94)=123.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.774 g/mol  logS: -7.18546  SlogP: 3.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511706  Sterimol/B1: 3.62623  Sterimol/B2: 4.42388  Sterimol/B3: 4.87885
  Sterimol/B4: 5.74927  Sterimol/L: 20.3806 
 
 Surface and Volume Properties
  Accessible surface: 674.284  Positive charged surface: 309.354  Negative charged surface: 364.93  Volume: 356.25
  Hydrophobic surface: 434.114  Hydrophilic surface: 240.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.