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IBS-ZINC02444184

 MMsINC code: MMs01866524
Type: Neutral
Formula: C19H18N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CCCC(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C19H18N4O4/c24-16(20-17(19(26)27)13-7-2-1-3-8-13)11-6-12-23-18(25)14-9-4-5-10-15(14)21-22-23/h1-5,7-10,17H,6,11-12H2,(H,20,24)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -3.77472  SlogP: 2.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047941  Sterimol/B1: 2.83981  Sterimol/B2: 3.67167  Sterimol/B3: 3.70794
  Sterimol/B4: 6.32827  Sterimol/L: 20.4034 
 
 Surface and Volume Properties
  Accessible surface: 634.676  Positive charged surface: 350.9  Negative charged surface: 283.776  Volume: 333.375
  Hydrophobic surface: 485.008  Hydrophilic surface: 149.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01866525
IBS-ZINC02444184