MMsINC Database Search


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MMsINC code: MMs01324000

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)CNC(=O)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14ClN3O/c17-12-7-5-11(6-8-12)10-18-16(21)9-15-19-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5967 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.34619	SlogP: 3.34157	Reactive groups: 0

Topological Properties
Globularity: 0.0323231	Sterimol/B1: 2.94169	Sterimol/B2: 3.44984	Sterimol/B3: 3.89782
Sterimol/B4: 4.36344	Sterimol/L: 19.2203

Surface and Volume Properties
Accessible surface: 561.231	Positive charged surface: 304.691	Negative charged surface: 256.54	Volume: 277.125
Hydrophobic surface: 467.895	Hydrophilic surface: 93.336

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.