MMsINC Database Search


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MMsINC code: MMs01912849

Type: Neutral
Formula: C₁₉H₁₃ClN₄

SMILES:

Clc1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

InChI=1/C19H13ClN4/c20-14-7-9-15(10-8-14)22-19-16-5-1-2-6-17(16)23-18(24-19)13-4-3-11-21-12-13/h1-12H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3022 kcal/mol

Physical Properties
Molecular Weight: 332.794 g/mol	logS: -6.22781	SlogP: 5.0888	Reactive groups: 0

Topological Properties
Globularity: 0.0263007	Sterimol/B1: 2.54535	Sterimol/B2: 2.80836	Sterimol/B3: 2.81792
Sterimol/B4: 11.123	Sterimol/L: 15.038

Surface and Volume Properties
Accessible surface: 552.529	Positive charged surface: 287.314	Negative charged surface: 254.401	Volume: 307.375
Hydrophobic surface: 495.158	Hydrophilic surface: 57.371

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.