MMsINC Database Search


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MMsINC code: MMs00085886

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2cccnc2)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C19H12ClN3O2/c20-15-8-7-13(22-18(24)12-4-3-9-21-11-12)10-14(15)19-23-16-5-1-2-6-17(16)25-19/h1-11H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8284 kcal/mol

Physical Properties
Molecular Weight: 349.777 g/mol	logS: -6.14669	SlogP: 4.7955	Reactive groups: 0

Topological Properties
Globularity: 0.010964	Sterimol/B1: 2.64356	Sterimol/B2: 2.79748	Sterimol/B3: 3.57831
Sterimol/B4: 7.70292	Sterimol/L: 17.9172

Surface and Volume Properties
Accessible surface: 579.251	Positive charged surface: 325.424	Negative charged surface: 253.827	Volume: 310.625
Hydrophobic surface: 494.777	Hydrophilic surface: 84.474

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.