MMsINC Database Search


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MMsINC code: MMs01559065

Type: Neutral
Formula: C₂₁H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)\C(=C\c1cccnc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H14ClN3O/c22-16-9-7-15(8-10-16)20(26)17(12-14-4-3-11-23-13-14)21-24-18-5-1-2-6-19(18)25-21/h1-13H,(H,24,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.837 kcal/mol

Physical Properties
Molecular Weight: 359.816 g/mol	logS: -5.46867	SlogP: 5.0348	Reactive groups: 1

Topological Properties
Globularity: 0.0727664	Sterimol/B1: 3.47322	Sterimol/B2: 4.21956	Sterimol/B3: 4.76248
Sterimol/B4: 8.46879	Sterimol/L: 15.7734

Surface and Volume Properties
Accessible surface: 595.153	Positive charged surface: 313.003	Negative charged surface: 282.15	Volume: 332.125
Hydrophobic surface: 521.777	Hydrophilic surface: 73.376

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.