MMsINC Database Search


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MMsINC code: MMs02046106

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccccc1CNc1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H16ClN5/c1-13-6-8-15(9-7-13)25-19-16(11-24-25)18(22-12-23-19)21-10-14-4-2-3-5-17(14)20/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)=81.1104 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.13666	SlogP: 4.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0345406	Sterimol/B1: 3.65733	Sterimol/B2: 3.71079	Sterimol/B3: 4.62336
Sterimol/B4: 5.21467	Sterimol/L: 19.3752

Surface and Volume Properties
Accessible surface: 610.215	Positive charged surface: 354.165	Negative charged surface: 249.798	Volume: 324.625
Hydrophobic surface: 532.973	Hydrophilic surface: 77.242

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.