MMsINC Database Search


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MMsINC code: MMs02267264

Type: Neutral
Formula: C₁₉H₁₈ClN₅O

SMILES:

Clc1ccc(NC(=O)CCc2nc(nc(N)c2-c2ccccc2)N)cc1

InChI:

InChI=1/C19H18ClN5O/c20-13-6-8-14(9-7-13)23-16(26)11-10-15-17(12-4-2-1-3-5-12)18(21)25-19(22)24-15/h1-9H,10-11H2,(H,23,26)(H4,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1351 kcal/mol

Physical Properties
Molecular Weight: 367.84 g/mol	logS: -5.86947	SlogP: 3.53267	Reactive groups: 0

Topological Properties
Globularity: 0.07751	Sterimol/B1: 2.50124	Sterimol/B2: 3.60116	Sterimol/B3: 3.79848
Sterimol/B4: 9.84721	Sterimol/L: 17.6148

Surface and Volume Properties
Accessible surface: 627.32	Positive charged surface: 370.399	Negative charged surface: 256.346	Volume: 337.25
Hydrophobic surface: 423.619	Hydrophilic surface: 203.701

Pharmacophoric Properties
Hydrogen bond donors: 3	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.