MMsINC Database Search


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MMsINC code: MMs01609961

Type: Neutral
Formula: C₂₂H₁₆N₄O₃

SMILES:

Oc1ccccc1C(=O)NNC(=O)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H16N4O3/c27-20-8-4-2-6-16(20)21(28)25-26-22(29)17-13-19(14-9-11-23-12-10-14)24-18-7-3-1-5-15(17)18/h1-13,27H,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.679 kcal/mol

Physical Properties
Molecular Weight: 384.395 g/mol	logS: -4.94703	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.000779426	Sterimol/B1: 2.19763	Sterimol/B2: 2.24542	Sterimol/B3: 2.51393
Sterimol/B4: 11.0031	Sterimol/L: 18.0682

Surface and Volume Properties
Accessible surface: 642.643	Positive charged surface: 366.526	Negative charged surface: 265.046	Volume: 351.375
Hydrophobic surface: 481.957	Hydrophilic surface: 160.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.