MMsINC Database Search


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MMsINC code: MMs03449324

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1cc(C)c(Nc2nc(ncc2)Nc2ccc(cc2)C#N)c(c1)C

InChI:

InChI=1/C19H16ClN5/c1-12-9-15(20)10-13(2)18(12)24-17-7-8-22-19(25-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7151 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -5.84754	SlogP: 5.10572	Reactive groups: 0

Topological Properties
Globularity: 0.0645694	Sterimol/B1: 2.12261	Sterimol/B2: 3.12917	Sterimol/B3: 4.30609
Sterimol/B4: 6.82444	Sterimol/L: 19.6747

Surface and Volume Properties
Accessible surface: 605.693	Positive charged surface: 332.2	Negative charged surface: 273.493	Volume: 328.375
Hydrophobic surface: 459.384	Hydrophilic surface: 146.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.