MMsINC Database Search


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MMsINC code: MMs02759967

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1cccc(O)c1\C=N\c1ccc(cc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C19H14ClN3O2/c20-16-4-3-5-17(24)15(16)12-22-14-9-7-13(8-10-14)19(25)23-18-6-1-2-11-21-18/h1-12,24H,(H,21,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5754 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.70507	SlogP: 4.4435	Reactive groups: 0

Topological Properties
Globularity: 0.011564	Sterimol/B1: 2.85469	Sterimol/B2: 2.87974	Sterimol/B3: 3.37564
Sterimol/B4: 5.76779	Sterimol/L: 20.4457

Surface and Volume Properties
Accessible surface: 601.449	Positive charged surface: 334.6	Negative charged surface: 266.849	Volume: 318.75
Hydrophobic surface: 492.892	Hydrophilic surface: 108.557

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.