MMsINC Database Search


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MMsINC code: MMs02250411

Type: Neutral
Formula: C₂₁H₁₅N₃

SMILES:

n1c(cc(cc1-c1cccnc1)-c1ccccc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.195 kcal/mol

Physical Properties
Molecular Weight: 309.372 g/mol	logS: -4.8272	SlogP: 4.8726	Reactive groups: 0

Topological Properties
Globularity: 1.00829e-06	Sterimol/B1: 2.10082	Sterimol/B2: 2.10274	Sterimol/B3: 7.22496
Sterimol/B4: 7.22816	Sterimol/L: 14.3291

Surface and Volume Properties
Accessible surface: 559.572	Positive charged surface: 318.828	Negative charged surface: 218.602	Volume: 313
Hydrophobic surface: 510.212	Hydrophilic surface: 49.36

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.