MMsINC Database Search


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MMsINC code: MMs02631269

Type: Neutral
Formula: C₁₆H₁₁N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cc(ccc1)C#N

InChI:

InChI=1/C16H11N3/c17-9-12-4-3-5-14(8-12)18-10-13-11-19-16-7-2-1-6-15(13)16/h1-8,10-11,19H/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5039 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -3.95045	SlogP: 3.79018	Reactive groups: 0

Topological Properties
Globularity: 0.0333742	Sterimol/B1: 2.38486	Sterimol/B2: 2.62289	Sterimol/B3: 3.91321
Sterimol/B4: 6.84596	Sterimol/L: 14.6684

Surface and Volume Properties
Accessible surface: 488.752	Positive charged surface: 256.617	Negative charged surface: 226.292	Volume: 245.25
Hydrophobic surface: 344.541	Hydrophilic surface: 144.211

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.