MMsINC Database Search


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MMsINC code: MMs01669916

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(Oc2ncccn2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8787 kcal/mol

Physical Properties
Molecular Weight: 325.755 g/mol	logS: -5.37647	SlogP: 4.1746	Reactive groups: 0

Topological Properties
Globularity: 0.0482101	Sterimol/B1: 2.89827	Sterimol/B2: 3.33727	Sterimol/B3: 4.19702
Sterimol/B4: 5.9492	Sterimol/L: 18.4957

Surface and Volume Properties
Accessible surface: 556.833	Positive charged surface: 316.234	Negative charged surface: 240.6	Volume: 292.875
Hydrophobic surface: 499.153	Hydrophilic surface: 57.68

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.