MMsINC Database Search


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MMsINC code: MMs00454146

Type: Neutral
Formula: C₁₈H₁₁N₃O

SMILES:

O(C)c1cc2nc(C#N)c(-c3ccccc3)c(c2cc1)C#N

InChI:

InChI=1/C18H11N3O/c1-22-13-7-8-14-15(10-19)18(12-5-3-2-4-6-12)17(11-20)21-16(14)9-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2623 kcal/mol

Physical Properties
Molecular Weight: 285.306 g/mol	logS: -5.30496	SlogP: 3.65377	Reactive groups: 0

Topological Properties
Globularity: 0.0410239	Sterimol/B1: 3.23968	Sterimol/B2: 3.31552	Sterimol/B3: 4.8232
Sterimol/B4: 5.68157	Sterimol/L: 16.4332

Surface and Volume Properties
Accessible surface: 515.753	Positive charged surface: 288.036	Negative charged surface: 220.912	Volume: 275.375
Hydrophobic surface: 356.13	Hydrophilic surface: 159.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.