MMsINC Database Search


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MMsINC code: MMs01972179

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccccc1/C(/O)=N/C1=C(N(N(C)C1=O)C)c1ccccc1

InChI:

InChI=1/C18H16ClN3O2/c1-21-16(12-8-4-3-5-9-12)15(18(24)22(21)2)20-17(23)13-10-6-7-11-14(13)19/h3-11H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.128 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.57645	SlogP: 3.3322	Reactive groups: 0

Topological Properties
Globularity: 0.0647371	Sterimol/B1: 3.02526	Sterimol/B2: 3.86215	Sterimol/B3: 5.2075
Sterimol/B4: 7.28224	Sterimol/L: 14.3603

Surface and Volume Properties
Accessible surface: 555.537	Positive charged surface: 345.808	Negative charged surface: 209.729	Volume: 315.25
Hydrophobic surface: 486.177	Hydrophilic surface: 69.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.