MMsINC Database Search


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MMsINC code: MMs02660586

Type: Neutral
Formula: C₁₇H₁₆ClN₅O

SMILES:

Clc1cc(-c2nc(nc(n2)N)NCCc2ccccc2)c(O)cc1

InChI:

InChI=1/C17H16ClN5O/c18-12-6-7-14(24)13(10-12)15-21-16(19)23-17(22-15)20-9-8-11-4-2-1-3-5-11/h1-7,10,24H,8-9H2,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.39304 kcal/mol

Physical Properties
Molecular Weight: 341.802 g/mol	logS: -6.05839	SlogP: 3.13437	Reactive groups: 0

Topological Properties
Globularity: 0.032687	Sterimol/B1: 3.61634	Sterimol/B2: 3.62721	Sterimol/B3: 5.19941
Sterimol/B4: 6.18778	Sterimol/L: 18.5893

Surface and Volume Properties
Accessible surface: 614.173	Positive charged surface: 357.976	Negative charged surface: 249.681	Volume: 311.125
Hydrophobic surface: 435.867	Hydrophilic surface: 178.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.