MMsINC Database Search


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MMsINC code: MMs02191264

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C(N)\C(=C\c1c2c(n(c1)C)cccc2)\C#N

InChI:

InChI=1/C13H11N3O/c1-16-8-10(6-9(7-14)13(15)17)11-4-2-3-5-12(11)16/h2-6,8H,1H3,(H2,15,17)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.651 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.71369	SlogP: 1.92978	Reactive groups: 1

Topological Properties
Globularity: 0.0146336	Sterimol/B1: 2.18873	Sterimol/B2: 2.51714	Sterimol/B3: 2.97273
Sterimol/B4: 7.6193	Sterimol/L: 13.6209

Surface and Volume Properties
Accessible surface: 432.151	Positive charged surface: 244.055	Negative charged surface: 183.267	Volume: 219.875
Hydrophobic surface: 264.17	Hydrophilic surface: 167.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.