MMsINC Database Search


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MMsINC code: MMs02672188

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

n1n(c(cc1-c1ccccc1)-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C20H15N3/c1-3-8-16(9-4-1)19-14-20(17-10-7-13-21-15-17)23(22-19)18-11-5-2-6-12-18/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.692 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -5.07101	SlogP: 4.6013	Reactive groups: 0

Topological Properties
Globularity: 0.0302161	Sterimol/B1: 2.79117	Sterimol/B2: 3.12463	Sterimol/B3: 5.46816
Sterimol/B4: 5.90027	Sterimol/L: 14.804

Surface and Volume Properties
Accessible surface: 541.083	Positive charged surface: 314.891	Negative charged surface: 226.192	Volume: 300.875
Hydrophobic surface: 505.075	Hydrophilic surface: 36.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.