MMsINC Database Search


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MMsINC code: MMs00596360

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

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

InChI:

InChI=1/C14H13N3O/c1-2-17-9-11(7-10(8-15)14(16)18)12-5-3-4-6-13(12)17/h3-7,9H,2H2,1H3,(H2,16,18)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9915 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -3.0409	SlogP: 2.31988	Reactive groups: 1

Topological Properties
Globularity: 0.113474	Sterimol/B1: 2.42123	Sterimol/B2: 2.43991	Sterimol/B3: 4.28421
Sterimol/B4: 8.18873	Sterimol/L: 12.8228

Surface and Volume Properties
Accessible surface: 461.821	Positive charged surface: 275.778	Negative charged surface: 181.81	Volume: 237.5
Hydrophobic surface: 279.281	Hydrophilic surface: 182.54

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.