MMsINC Database Search


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MMsINC code: MMs00833930

Type: Neutral
Formula: C₂₀H₁₄ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14ClN3O/c21-15-7-3-6-14(11-15)20(25)22-16-8-4-5-13(12-16)19-23-17-9-1-2-10-18(17)24-19/h1-12H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0191 kcal/mol

Physical Properties
Molecular Weight: 347.805 g/mol	logS: -7.19452	SlogP: 5.1356	Reactive groups: 0

Topological Properties
Globularity: 0.0136851	Sterimol/B1: 2.98281	Sterimol/B2: 3.46242	Sterimol/B3: 3.56191
Sterimol/B4: 7.81245	Sterimol/L: 18.4731

Surface and Volume Properties
Accessible surface: 595.972	Positive charged surface: 290.955	Negative charged surface: 305.017	Volume: 319.875
Hydrophobic surface: 524.457	Hydrophilic surface: 71.515

Pharmacophoric Properties
Hydrogen bond donors: 3	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.