MMsINC Database Search


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MMsINC code: MMs01966151

Type: Neutral
Formula: C₁₉H₁₆ClN₅O

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2Nc1ccc(OC)cc1

InChI:

InChI=1/C19H16ClN5O/c1-26-16-8-6-15(7-9-16)24-18-17-10-23-25(19(17)22-12-21-18)11-13-2-4-14(20)5-3-13/h2-10,12H,11H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2215 kcal/mol

Physical Properties
Molecular Weight: 365.824 g/mol	logS: -5.71312	SlogP: 4.5466	Reactive groups: 0

Topological Properties
Globularity: 0.0505021	Sterimol/B1: 3.97841	Sterimol/B2: 4.17533	Sterimol/B3: 4.21288
Sterimol/B4: 5.08492	Sterimol/L: 19.3416

Surface and Volume Properties
Accessible surface: 623.851	Positive charged surface: 391.624	Negative charged surface: 226.434	Volume: 336.125
Hydrophobic surface: 530.133	Hydrophilic surface: 93.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.