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MMsINC code: MMs01111818

Type: Neutral
Formula: C₁₅H₁₂ClN₅O₂

SMILES:

Clc1ccc(NC(=O)\N=C(/Nc2oc3c(n2)cccc3)\N)cc1

InChI:

InChI=1/C15H12ClN5O2/c16-9-5-7-10(8-6-9)18-14(22)20-13(17)21-15-19-11-3-1-2-4-12(11)23-15/h1-8H,(H4,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7894 kcal/mol

Physical Properties
Molecular Weight: 329.747 g/mol	logS: -5.64738	SlogP: 3.4399	Reactive groups: 0

Topological Properties
Globularity: 0.00707199	Sterimol/B1: 2.45817	Sterimol/B2: 2.58943	Sterimol/B3: 3.41409
Sterimol/B4: 6.96831	Sterimol/L: 18.1103

Surface and Volume Properties
Accessible surface: 557.469	Positive charged surface: 306.564	Negative charged surface: 250.905	Volume: 283.375
Hydrophobic surface: 383.475	Hydrophilic surface: 173.994

Pharmacophoric Properties
Hydrogen bond donors: 3	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.