MMsINC Database Search


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MMsINC code: MMs00690097

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₃

SMILES:

Clc1ccc(NC(=O)\C=C\c2occc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C19H12ClN3O3/c20-15-7-5-12(22-17(24)8-6-13-3-2-10-25-13)11-14(15)19-23-18-16(26-19)4-1-9-21-18/h1-11H,(H,22,24)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1777 kcal/mol

Physical Properties
Molecular Weight: 365.776 g/mol	logS: -8.1137	SlogP: 4.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0089396	Sterimol/B1: 2.60357	Sterimol/B2: 2.73398	Sterimol/B3: 3.39786
Sterimol/B4: 8.82249	Sterimol/L: 18.7412

Surface and Volume Properties
Accessible surface: 616.63	Positive charged surface: 314.525	Negative charged surface: 302.105	Volume: 319.625
Hydrophobic surface: 508.576	Hydrophilic surface: 108.054

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.