MMsINC Database Search


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MMsINC code: MMs01891905

Type: Neutral
Formula: C₂₀H₁₃N₃

SMILES:

n1c2c3cc(N)ccc3c3c(c2nc2c1cccc2)cccc3

InChI:

InChI=1/C20H13N3/c21-12-9-10-14-13-5-1-2-6-15(13)19-20(16(14)11-12)23-18-8-4-3-7-17(18)22-19/h1-11H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.732 kcal/mol

Physical Properties
Molecular Weight: 295.345 g/mol	logS: -5.9762	SlogP: 4.6716	Reactive groups: 0

Topological Properties
Globularity: 1.71688e-07	Sterimol/B1: 2.09712	Sterimol/B2: 2.09993	Sterimol/B3: 3.02117
Sterimol/B4: 9.76485	Sterimol/L: 13.8858

Surface and Volume Properties
Accessible surface: 513.991	Positive charged surface: 276.28	Negative charged surface: 215.568	Volume: 287.25
Hydrophobic surface: 414.095	Hydrophilic surface: 99.896

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.