MMsINC Database Search


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MMsINC code: MMs00081641

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)/C(=C\C1CCC=CC1)/C#N

InChI:

InChI=1/C17H15N3O/c18-11-13(10-12-6-2-1-3-7-12)16-19-15-9-5-4-8-14(15)17(21)20-16/h1-2,4-5,8-10,12H,3,6-7H2,(H,19,20,21)/b13-10+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8713 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.71478	SlogP: 3.26628	Reactive groups: 0

Topological Properties
Globularity: 0.0539332	Sterimol/B1: 3.47831	Sterimol/B2: 3.57023	Sterimol/B3: 3.76268
Sterimol/B4: 6.29471	Sterimol/L: 16.1787

Surface and Volume Properties
Accessible surface: 519.65	Positive charged surface: 303.97	Negative charged surface: 215.681	Volume: 271
Hydrophobic surface: 348.237	Hydrophilic surface: 171.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.