MMsINC Database Search


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MMsINC code: MMs00535079

Type: Tautomer
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1cc(\C=N/c2ccc(cc2)-c2oc3cc(ccc3n2)C)c(O)cc1

InChI:

InChI=1/C21H15ClN2O2/c1-13-2-8-18-20(10-13)26-21(24-18)14-3-6-17(7-4-14)23-12-15-11-16(22)5-9-19(15)25/h2-12,25H,1H3/b23-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.089 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.47155	SlogP: 5.91282	Reactive groups: 0

Topological Properties
Globularity: 0.0565771	Sterimol/B1: 3.02613	Sterimol/B2: 3.34466	Sterimol/B3: 5.11765
Sterimol/B4: 6.39991	Sterimol/L: 17.5253

Surface and Volume Properties
Accessible surface: 585.448	Positive charged surface: 325.08	Negative charged surface: 260.367	Volume: 333.125
Hydrophobic surface: 476.111	Hydrophilic surface: 109.337

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00535078
CHEMBLOCK-ZINC03059651