MMsINC Database Search


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MMsINC code: MMs00124788

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1ccccc1NC(=O)Nc1oc2c(n1)cccc2

InChI:

InChI=1/C14H10ClN3O2/c15-9-5-1-2-6-10(9)16-13(19)18-14-17-11-7-3-4-8-12(11)20-14/h1-8H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7683 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -5.21809	SlogP: 4.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0118698	Sterimol/B1: 2.82083	Sterimol/B2: 2.82271	Sterimol/B3: 4.08585
Sterimol/B4: 4.77634	Sterimol/L: 16.2686

Surface and Volume Properties
Accessible surface: 509.63	Positive charged surface: 257.574	Negative charged surface: 252.056	Volume: 248.5
Hydrophobic surface: 395.849	Hydrophilic surface: 113.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.