MMsINC Database Search


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MMsINC code: MMs00106360

Type: Neutral
Formula: C₂₀H₁₄ClN₃

SMILES:

Clc1ccccc1Nc1nc(c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C20H14ClN3/c21-16-11-5-7-13-18(16)23-20-22-17-12-6-4-10-15(17)19(24-20)14-8-2-1-3-9-14/h1-13H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3732 kcal/mol

Physical Properties
Molecular Weight: 331.806 g/mol	logS: -7.48595	SlogP: 5.6938	Reactive groups: 0

Topological Properties
Globularity: 0.040374	Sterimol/B1: 2.96294	Sterimol/B2: 3.48439	Sterimol/B3: 3.75598
Sterimol/B4: 8.14042	Sterimol/L: 16.248

Surface and Volume Properties
Accessible surface: 567.337	Positive charged surface: 283.827	Negative charged surface: 275.422	Volume: 313.625
Hydrophobic surface: 518.135	Hydrophilic surface: 49.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.