MMsINC Database Search


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MMsINC code: MMs03315621

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1ccccc1C(=O)Nc1cc(NCc2ccncc2)ccc1

InChI:

InChI=1/C19H16ClN3O/c20-18-7-2-1-6-17(18)19(24)23-16-5-3-4-15(12-16)22-13-14-8-10-21-11-9-14/h1-12,22H,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4677 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -4.39538	SlogP: 4.8658	Reactive groups: 0

Topological Properties
Globularity: 0.0440082	Sterimol/B1: 3.13331	Sterimol/B2: 4.25376	Sterimol/B3: 4.58534
Sterimol/B4: 6.26894	Sterimol/L: 17.3956

Surface and Volume Properties
Accessible surface: 589.686	Positive charged surface: 345.535	Negative charged surface: 244.152	Volume: 316.625
Hydrophobic surface: 527.473	Hydrophilic surface: 62.213

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.