MMsINC Database Search


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MMsINC code: MMs01637321

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1ncc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1526 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -3.43769	SlogP: 3.18877	Reactive groups: 0

Topological Properties
Globularity: 0.0530285	Sterimol/B1: 2.54039	Sterimol/B2: 2.92322	Sterimol/B3: 4.08471
Sterimol/B4: 6.80112	Sterimol/L: 17.9859

Surface and Volume Properties
Accessible surface: 543.878	Positive charged surface: 286.483	Negative charged surface: 252.676	Volume: 277.375
Hydrophobic surface: 429.071	Hydrophilic surface: 114.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.