MMsINC Database Search


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MMsINC code: MMs02801716

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

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

InChI:

InChI=1/C15H13N3O/c1-2-7-18-10-12(8-11(9-16)15(17)19)13-5-3-4-6-14(13)18/h2-6,8,10H,1,7H2,(H2,17,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2486 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.20992	SlogP: 2.48598	Reactive groups: 1

Topological Properties
Globularity: 0.0436729	Sterimol/B1: 2.097	Sterimol/B2: 2.41557	Sterimol/B3: 3.59037
Sterimol/B4: 9.55702	Sterimol/L: 13.1961

Surface and Volume Properties
Accessible surface: 476.211	Positive charged surface: 254.816	Negative charged surface: 216.556	Volume: 249.625
Hydrophobic surface: 261.679	Hydrophilic surface: 214.532

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.