MMsINC Database Search


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MMsINC code: MMs00090740

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1ccc(NC(=O)Nc2ncccc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2082 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -3.19993	SlogP: 3.68742	Reactive groups: 0

Topological Properties
Globularity: 0.0180485	Sterimol/B1: 1.97994	Sterimol/B2: 2.48296	Sterimol/B3: 2.83328
Sterimol/B4: 6.69253	Sterimol/L: 15.7716

Surface and Volume Properties
Accessible surface: 478.168	Positive charged surface: 266.455	Negative charged surface: 211.713	Volume: 238.125
Hydrophobic surface: 410.657	Hydrophilic surface: 67.511

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.