MMsINC Database Search


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MMsINC code: MMs03653970

Type: Neutral
Formula: C₁₈H₁₁N₅

SMILES:

n1c(cc(-c2ccc(cc2)C#N)c(C#N)c1N)-c1ncccc1

InChI:

InChI=1/C18H11N5/c19-10-12-4-6-13(7-5-12)14-9-17(16-3-1-2-8-22-16)23-18(21)15(14)11-20/h1-9H,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2136 kcal/mol

Physical Properties
Molecular Weight: 297.321 g/mol	logS: -4.39296	SlogP: 3.13617	Reactive groups: 0

Topological Properties
Globularity: 0.0305607	Sterimol/B1: 2.95388	Sterimol/B2: 3.13608	Sterimol/B3: 4.49385
Sterimol/B4: 6.35629	Sterimol/L: 16.5841

Surface and Volume Properties
Accessible surface: 542.839	Positive charged surface: 305.398	Negative charged surface: 233.29	Volume: 287.75
Hydrophobic surface: 313.487	Hydrophilic surface: 229.352

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.