MMsINC Database Search


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MMsINC code: MMs00111367

Type: Neutral
Formula: C₁₆H₁₂ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2c3ncccc3ccc2)ccc1

InChI:

InChI=1/C16H12ClN3O/c17-12-6-2-7-13(10-12)19-16(21)20-14-8-1-4-11-5-3-9-18-15(11)14/h1-10H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0749 kcal/mol

Physical Properties
Molecular Weight: 297.745 g/mol	logS: -4.57488	SlogP: 4.5322	Reactive groups: 0

Topological Properties
Globularity: 0.0403068	Sterimol/B1: 2.17553	Sterimol/B2: 2.52975	Sterimol/B3: 4.95601
Sterimol/B4: 6.99724	Sterimol/L: 15.8476

Surface and Volume Properties
Accessible surface: 522.674	Positive charged surface: 278.05	Negative charged surface: 239.14	Volume: 269.25
Hydrophobic surface: 451.997	Hydrophilic surface: 70.677

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.