MMsINC Database Search


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MMsINC code: MMs03242348

Type: Neutral
Formula: C₁₆H₁₁N₅

SMILES:

n1c(cc(-c2ncccc2)c(C#N)c1N)-c1ncccc1

InChI:

InChI=1/C16H11N5/c17-10-12-11(13-5-1-3-7-19-13)9-15(21-16(12)18)14-6-2-4-8-20-14/h1-9H,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3213 kcal/mol

Physical Properties
Molecular Weight: 273.299 g/mol	logS: -2.75269	SlogP: 2.65948	Reactive groups: 0

Topological Properties
Globularity: 6.95337e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10363	Sterimol/B3: 2.56468
Sterimol/B4: 8.25612	Sterimol/L: 14.589

Surface and Volume Properties
Accessible surface: 493.233	Positive charged surface: 305.755	Negative charged surface: 181.943	Volume: 262.25
Hydrophobic surface: 338.83	Hydrophilic surface: 154.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.