MMsINC Database Search


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MMsINC code: MMs01856506

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂

SMILES:

Clc1cc2c3nc(nc(Nc4ccc(NC(=O)C)cc4)c3oc2cc1)C

InChI:

InChI=1/C19H15ClN4O2/c1-10-21-17-15-9-12(20)3-8-16(15)26-18(17)19(22-10)24-14-6-4-13(5-7-14)23-11(2)25/h3-9H,1-2H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1733 kcal/mol

Physical Properties
Molecular Weight: 366.808 g/mol	logS: -6.41616	SlogP: 5.03982	Reactive groups: 0

Topological Properties
Globularity: 0.0122767	Sterimol/B1: 2.23678	Sterimol/B2: 2.54035	Sterimol/B3: 3.20704
Sterimol/B4: 7.8963	Sterimol/L: 19.9007

Surface and Volume Properties
Accessible surface: 615.261	Positive charged surface: 339.12	Negative charged surface: 270.484	Volume: 327.875
Hydrophobic surface: 496.989	Hydrophilic surface: 118.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.