MMsINC Database Search


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MMsINC code: MMs03149023

Type: Neutral
Formula: C₂₁H₁₅N₃

SMILES:

n1c(cc(cc1-c1ncccc1)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C21H15N3/c1-2-8-16(9-3-1)17-14-20(18-10-4-6-12-22-18)24-21(15-17)19-11-5-7-13-23-19/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.049 kcal/mol

Physical Properties
Molecular Weight: 309.372 g/mol	logS: -4.7648	SlogP: 4.8726	Reactive groups: 0

Topological Properties
Globularity: 5.43119e-07	Sterimol/B1: 2.09892	Sterimol/B2: 2.10161	Sterimol/B3: 7.19998
Sterimol/B4: 7.20215	Sterimol/L: 14.358

Surface and Volume Properties
Accessible surface: 569.978	Positive charged surface: 319.392	Negative charged surface: 239.514	Volume: 317
Hydrophobic surface: 526.594	Hydrophilic surface: 43.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.