MMsINC Database Search


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MMsINC code: MMs02070276

Type: Neutral
Formula: C₁₉H₁₂ClN₅O₄

SMILES:

Clc1ccccc1-c1nc(c2NC(=O)N(c2n1)c1cc2OCOc2cc1)C(=O)N

InChI:

InChI=1/C19H12ClN5O4/c20-11-4-2-1-3-10(11)17-22-14(16(21)26)15-18(24-17)25(19(27)23-15)9-5-6-12-13(7-9)29-8-28-12/h1-7H,8H2,(H2,21,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.997 kcal/mol

Physical Properties
Molecular Weight: 409.789 g/mol	logS: -6.31863	SlogP: 3.3082	Reactive groups: 0

Topological Properties
Globularity: 0.00351198	Sterimol/B1: 2.23203	Sterimol/B2: 2.47842	Sterimol/B3: 2.79781
Sterimol/B4: 10.0853	Sterimol/L: 16.438

Surface and Volume Properties
Accessible surface: 579.31	Positive charged surface: 316.091	Negative charged surface: 257.684	Volume: 333.875
Hydrophobic surface: 348.02	Hydrophilic surface: 231.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.