MMsINC Database Search


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MMsINC code: MMs03231654

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(=C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H17N3/c1-16(24-20-15-9-8-14-19(20)22-23-24)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.295 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -5.17479	SlogP: 4.68509	Reactive groups: 0

Topological Properties
Globularity: 0.15069	Sterimol/B1: 2.06383	Sterimol/B2: 2.85818	Sterimol/B3: 4.88817
Sterimol/B4: 8.95864	Sterimol/L: 14.9566

Surface and Volume Properties
Accessible surface: 552.356	Positive charged surface: 292.949	Negative charged surface: 259.407	Volume: 315.375
Hydrophobic surface: 509.431	Hydrophilic surface: 42.925

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.