MMsINC Database Search


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MMsINC code: MMs00595813

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1N=CN(Cc2ccccc2)C(C)=C1C#N

InChI:

InChI=1/C13H11N3O/c1-10-12(7-14)13(17)15-9-16(10)8-11-5-3-2-4-6-11/h2-6,9H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7788 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.91791	SlogP: 2.12108	Reactive groups: 0

Topological Properties
Globularity: 0.159271	Sterimol/B1: 2.17719	Sterimol/B2: 3.12224	Sterimol/B3: 3.95435
Sterimol/B4: 6.01755	Sterimol/L: 12.5302

Surface and Volume Properties
Accessible surface: 419.572	Positive charged surface: 218.558	Negative charged surface: 201.014	Volume: 219.875
Hydrophobic surface: 254.151	Hydrophilic surface: 165.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.