MMsINC Database Search


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MMsINC code: MMs02126515

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(Oc2cccnc2)nc1

InChI:

InChI=1/C17H12ClN3O2/c18-13-5-3-12(4-6-13)17(22)21-14-7-8-16(20-10-14)23-15-2-1-9-19-11-15/h1-11H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9429 kcal/mol

Physical Properties
Molecular Weight: 325.755 g/mol	logS: -3.66685	SlogP: 4.1746	Reactive groups: 0

Topological Properties
Globularity: 0.0371914	Sterimol/B1: 2.38303	Sterimol/B2: 2.80475	Sterimol/B3: 4.70591
Sterimol/B4: 5.83191	Sterimol/L: 18.9434

Surface and Volume Properties
Accessible surface: 568.656	Positive charged surface: 323.39	Negative charged surface: 245.265	Volume: 291.25
Hydrophobic surface: 504.858	Hydrophilic surface: 63.798

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.