MMsINC Database Search


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MMsINC code: MMs00074534

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)C1=NN(CC(=O)NC)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14ClN3O2/c1-19-15(22)10-21-17(23)14-5-3-2-4-13(14)16(20-21)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.686 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.76022	SlogP: 2.2942	Reactive groups: 0

Topological Properties
Globularity: 0.0932899	Sterimol/B1: 2.08746	Sterimol/B2: 4.54476	Sterimol/B3: 4.69471
Sterimol/B4: 7.96667	Sterimol/L: 15.3274

Surface and Volume Properties
Accessible surface: 560.22	Positive charged surface: 319.302	Negative charged surface: 240.918	Volume: 296.625
Hydrophobic surface: 460.788	Hydrophilic surface: 99.432

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.