MMsINC Database Search


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MMsINC code: MMs00104430

Type: Neutral
Formula: C₁₇H₁₆ClN₅O

SMILES:

Clc1nc(nc(n1)Nc1ccc(OC)cc1)Nc1ccc(cc1)C

InChI:

InChI=1/C17H16ClN5O/c1-11-3-5-12(6-4-11)19-16-21-15(18)22-17(23-16)20-13-7-9-14(24-2)10-8-13/h3-10H,1-2H3,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4092 kcal/mol

Physical Properties
Molecular Weight: 341.802 g/mol	logS: -6.75465	SlogP: 4.32922	Reactive groups: 0

Topological Properties
Globularity: 0.02723	Sterimol/B1: 2.92584	Sterimol/B2: 3.29603	Sterimol/B3: 3.46992
Sterimol/B4: 5.59337	Sterimol/L: 19.1467

Surface and Volume Properties
Accessible surface: 602.534	Positive charged surface: 357.241	Negative charged surface: 245.293	Volume: 314.375
Hydrophobic surface: 495.551	Hydrophilic surface: 106.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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.