MMsINC Database Search


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MMsINC code: MMs03088783

Type: Neutral
Formula: C₁₈H₁₁N₃O₂

SMILES:

O=C1C(N2C(=NC(=O)c3c2cccc3)C1C#N)c1ccccc1

InChI:

InChI=1/C18H11N3O2/c19-10-13-16(22)15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(14)18(23)20-17(13)21/h1-9,13,15H/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9461 kcal/mol

Physical Properties
Molecular Weight: 301.305 g/mol	logS: -4.4674	SlogP: 2.60458	Reactive groups: 0

Topological Properties
Globularity: 0.21157	Sterimol/B1: 3.29719	Sterimol/B2: 3.79497	Sterimol/B3: 4.49068
Sterimol/B4: 8.34352	Sterimol/L: 11.9649

Surface and Volume Properties
Accessible surface: 501.079	Positive charged surface: 242.135	Negative charged surface: 258.944	Volume: 275.5
Hydrophobic surface: 326.488	Hydrophilic surface: 174.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.