MMsINC Database Search


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MMsINC code: MMs02102555

Type: Neutral
Formula: C₁₆H₁₁N₃

SMILES:

[nH]1c2c(cc1-c1ncccc1)ccc1c2nccc1

InChI:

InChI=1/C16H11N3/c1-2-8-17-13(5-1)14-10-12-7-6-11-4-3-9-18-15(11)16(12)19-14/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3401 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -3.36916	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 4.78456e-07	Sterimol/B1: 2.09707	Sterimol/B2: 2.09937	Sterimol/B3: 3.28097
Sterimol/B4: 6.34084	Sterimol/L: 15.3075

Surface and Volume Properties
Accessible surface: 465.192	Positive charged surface: 278.336	Negative charged surface: 175.918	Volume: 240.75
Hydrophobic surface: 412.786	Hydrophilic surface: 52.406

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: 1

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Ions/Tautomers related molecules: no related molecules available.