MMsINC Database Search


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MMsINC code: MMs02766731

Type: Neutral
Formula: C₂₁H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H14ClN3O2/c22-16-9-6-14(7-10-16)8-11-19(26)24-17-4-1-3-15(13-17)21-25-20-18(27-21)5-2-12-23-20/h1-13H,(H,24,26)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0307 kcal/mol

Physical Properties
Molecular Weight: 375.815 g/mol	logS: -8.36213	SlogP: 5.1951	Reactive groups: 0

Topological Properties
Globularity: 0.0107144	Sterimol/B1: 2.48442	Sterimol/B2: 2.49039	Sterimol/B3: 3.12046
Sterimol/B4: 9.816	Sterimol/L: 20.7277

Surface and Volume Properties
Accessible surface: 645.6	Positive charged surface: 328.638	Negative charged surface: 316.962	Volume: 342.875
Hydrophobic surface: 537.242	Hydrophilic surface: 108.358

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.