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MMsINC code: MMs02046060

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCc2ccccc2)ccc1C

InChI:

InChI=1/C19H16ClN5/c1-13-7-8-15(9-17(13)20)25-19-16(11-24-25)18(22-12-23-19)21-10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7067 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -5.82321	SlogP: 4.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0316076	Sterimol/B1: 3.65823	Sterimol/B2: 3.76877	Sterimol/B3: 3.78495
Sterimol/B4: 5.14755	Sterimol/L: 19.3824

Surface and Volume Properties
Accessible surface: 615.197	Positive charged surface: 357.875	Negative charged surface: 251.071	Volume: 327.625
Hydrophobic surface: 533.664	Hydrophilic surface: 81.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.