MMsINC Database Search


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MMsINC code: MMs01606394

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

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

InChI:

InChI=1/C17H15ClN2O2/c1-11-7-8-20-10-15(19-16(20)9-11)17(21)22-12(2)13-5-3-4-6-14(13)18/h3-10,12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9985 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.31017	SlogP: 4.4376	Reactive groups: 0

Topological Properties
Globularity: 0.0374726	Sterimol/B1: 3.07243	Sterimol/B2: 3.32049	Sterimol/B3: 3.56085
Sterimol/B4: 6.2537	Sterimol/L: 16.8098

Surface and Volume Properties
Accessible surface: 559.063	Positive charged surface: 282.065	Negative charged surface: 276.998	Volume: 293.125
Hydrophobic surface: 474.435	Hydrophilic surface: 84.628

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.