MMsINC Database Search


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MMsINC code: MMs02999973

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2cc(nc3c2cccc3)C)ccc1

InChI:

InChI=1/C17H14ClN3O/c1-11-9-16(14-7-2-3-8-15(14)19-11)21-17(22)20-13-6-4-5-12(18)10-13/h2-10H,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5083 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -4.88827	SlogP: 4.84062	Reactive groups: 0

Topological Properties
Globularity: 0.0412376	Sterimol/B1: 1.98394	Sterimol/B2: 3.06962	Sterimol/B3: 4.06962
Sterimol/B4: 8.60876	Sterimol/L: 16.7726

Surface and Volume Properties
Accessible surface: 548.22	Positive charged surface: 283.838	Negative charged surface: 259.547	Volume: 285.625
Hydrophobic surface: 477.728	Hydrophilic surface: 70.492

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.