MMsINC Database Search


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MMsINC code: MMs00858665

Type: Neutral
Formula: C₁₉H₁₆ClN₅O₂

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C19H16ClN5O2/c1-26-16-8-5-13(9-17(16)27-2)24-18-15-10-23-25(19(15)22-11-21-18)14-6-3-12(20)4-7-14/h3-11H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.719 kcal/mol

Physical Properties
Molecular Weight: 381.823 g/mol	logS: -5.81946	SlogP: 4.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0155595	Sterimol/B1: 1.99924	Sterimol/B2: 2.97585	Sterimol/B3: 2.9923
Sterimol/B4: 7.51756	Sterimol/L: 19.9317

Surface and Volume Properties
Accessible surface: 633.792	Positive charged surface: 412.033	Negative charged surface: 215.519	Volume: 340.875
Hydrophobic surface: 541.943	Hydrophilic surface: 91.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.