MMsINC Database Search


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MMsINC code: MMs00886358

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NCCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16ClN3O/c18-13-9-7-12(8-10-13)17(22)19-11-3-6-16-20-14-4-1-2-5-15(14)21-16/h1-2,4-5,7-10H,3,6,11H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6076 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.54796	SlogP: 3.57887	Reactive groups: 0

Topological Properties
Globularity: 0.024474	Sterimol/B1: 2.67909	Sterimol/B2: 3.72492	Sterimol/B3: 3.82063
Sterimol/B4: 4.97052	Sterimol/L: 19.3288

Surface and Volume Properties
Accessible surface: 590.412	Positive charged surface: 323.679	Negative charged surface: 266.733	Volume: 294.375
Hydrophobic surface: 501.833	Hydrophilic surface: 88.579

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.