MMsINC Database Search


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MMsINC code: MMs00852157

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc2c(N(CC(=O)N)C(=O)N(Cc3ccccc3)C2=O)cc1

InChI:

InChI=1/C17H14ClN3O3/c18-12-6-7-14-13(8-12)16(23)21(9-11-4-2-1-3-5-11)17(24)20(14)10-15(19)22/h1-8H,9-10H2,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2496 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -4.50667	SlogP: 2.6741	Reactive groups: 0

Topological Properties
Globularity: 0.112593	Sterimol/B1: 2.23141	Sterimol/B2: 4.85535	Sterimol/B3: 5.20347
Sterimol/B4: 7.32947	Sterimol/L: 13.1333

Surface and Volume Properties
Accessible surface: 553.283	Positive charged surface: 287.349	Negative charged surface: 265.935	Volume: 298.25
Hydrophobic surface: 393.15	Hydrophilic surface: 160.133

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.