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NCID-ZINC05438867

 MMsINC code: MMs02462592
Type: Neutral
Formula: C16H15ClN4O5
SMILES:   Clc1ccc(cc1)/C(=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/CN(C)
C
InChI:   InChI=1/C16H15ClN4O5/c1-19(2)10-14(11-3-5-12(17)6-4-11)18-26-16-8-7-13(20(22)23)9-15(16)21(24)25/h3-9H,10H2,1-2H3/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.772 g/mol  logS: -5.86231  SlogP: 3.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148536  Sterimol/B1: 3.36618  Sterimol/B2: 4.4422  Sterimol/B3: 4.46775
  Sterimol/B4: 9.75801  Sterimol/L: 15.0803 
 
 Surface and Volume Properties
  Accessible surface: 587.777  Positive charged surface: 279.07  Negative charged surface: 308.706  Volume: 319.625
  Hydrophobic surface: 437.261  Hydrophilic surface: 150.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02462593
NCID-ZINC05438867