MMsINC Database Search


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MMsINC code: MMs01541672

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccccc1C(OC(=O)c1nc2n(c1)C=CC=C2)C

InChI:

InChI=1/C16H13ClN2O2/c1-11(12-6-2-3-7-13(12)17)21-16(20)14-10-19-9-5-4-8-15(19)18-14/h2-11H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9344 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -3.97977	SlogP: 4.0475	Reactive groups: 0

Topological Properties
Globularity: 0.0428415	Sterimol/B1: 2.29211	Sterimol/B2: 2.34897	Sterimol/B3: 4.66332
Sterimol/B4: 6.56161	Sterimol/L: 16.2401

Surface and Volume Properties
Accessible surface: 533.531	Positive charged surface: 258.82	Negative charged surface: 274.711	Volume: 274.625
Hydrophobic surface: 446.725	Hydrophilic surface: 86.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.