MMsINC Database Search


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MMsINC code: MMs02674261

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cc(C)c(NC(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C13H12ClN3O/c1-9-7-10(14)4-5-12(9)17-13(18)16-11-3-2-6-15-8-11/h2-8H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1332 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -2.88867	SlogP: 3.68742	Reactive groups: 0

Topological Properties
Globularity: 0.0413869	Sterimol/B1: 2.09206	Sterimol/B2: 2.41778	Sterimol/B3: 3.50692
Sterimol/B4: 6.6351	Sterimol/L: 15.4349

Surface and Volume Properties
Accessible surface: 475.316	Positive charged surface: 277.697	Negative charged surface: 197.62	Volume: 238.25
Hydrophobic surface: 410.81	Hydrophilic surface: 64.506

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.