MMsINC Database Search


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MMsINC code: MMs00612702

Type: Neutral
Formula: C₁₆H₁₂ClN₃O

SMILES:

Clc1ccccc1\C=N\NC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H12ClN3O/c17-14-7-3-1-5-11(14)9-19-20-16(21)13-10-18-15-8-4-2-6-12(13)15/h1-10,18H,(H,20,21)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0691 kcal/mol

Physical Properties
Molecular Weight: 297.745 g/mol	logS: -4.56234	SlogP: 3.5852	Reactive groups: 0

Topological Properties
Globularity: 9.33606e-07	Sterimol/B1: 2.09829	Sterimol/B2: 2.1091	Sterimol/B3: 3.62948
Sterimol/B4: 4.97966	Sterimol/L: 17.5952

Surface and Volume Properties
Accessible surface: 525.508	Positive charged surface: 268.955	Negative charged surface: 250.678	Volume: 271.5
Hydrophobic surface: 414.183	Hydrophilic surface: 111.325

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.