MMsINC Database Search


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MMsINC code: MMs02554078

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1nc(ccc1)C)\C(=C/c1ccc(cc1)C)\C#N

InChI:

InChI=1/C17H15N3O/c1-12-6-8-14(9-7-12)10-15(11-18)17(21)20-16-5-3-4-13(2)19-16/h3-10H,1-2H3,(H,19,20,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6331 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.08808	SlogP: 3.24412	Reactive groups: 0

Topological Properties
Globularity: 0.0530855	Sterimol/B1: 2.65145	Sterimol/B2: 2.89946	Sterimol/B3: 3.3372
Sterimol/B4: 9.60751	Sterimol/L: 13.966

Surface and Volume Properties
Accessible surface: 525.115	Positive charged surface: 311.108	Negative charged surface: 214.007	Volume: 279.75
Hydrophobic surface: 418.538	Hydrophilic surface: 106.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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.