MMsINC Database Search


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MMsINC code: MMs02043389

Type: Neutral
Formula: C₁₉H₁₄ClN₅O₃

SMILES:

Clc1ccc(cc1)-c1nc(c2NC(=O)N(c2n1)c1ccccc1OC)C(=O)N

InChI:

InChI=1/C19H14ClN5O3/c1-28-13-5-3-2-4-12(13)25-18-15(23-19(25)27)14(16(21)26)22-17(24-18)10-6-8-11(20)9-7-10/h2-9H,1H3,(H2,21,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.213 kcal/mol

Physical Properties
Molecular Weight: 395.806 g/mol	logS: -6.41391	SlogP: 3.5881	Reactive groups: 0

Topological Properties
Globularity: 0.153244	Sterimol/B1: 2.41793	Sterimol/B2: 6.68406	Sterimol/B3: 6.79661
Sterimol/B4: 7.35443	Sterimol/L: 14.0752

Surface and Volume Properties
Accessible surface: 627.671	Positive charged surface: 344.775	Negative charged surface: 277.496	Volume: 341
Hydrophobic surface: 434.876	Hydrophilic surface: 192.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.