MMsINC Database Search


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MMsINC code: MMs02260499

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(N)c1c2n(c(-c3ccccc3)c1C)C(=CC(=N2)C)C

InChI:

InChI=1/C17H17N3O/c1-10-9-11(2)20-15(13-7-5-4-6-8-13)12(3)14(16(18)21)17(20)19-10/h4-9H,1-3H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4882 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.03171	SlogP: 3.52922	Reactive groups: 0

Topological Properties
Globularity: 0.086875	Sterimol/B1: 2.8264	Sterimol/B2: 3.14709	Sterimol/B3: 3.4774
Sterimol/B4: 7.77828	Sterimol/L: 13.6623

Surface and Volume Properties
Accessible surface: 513.889	Positive charged surface: 298.06	Negative charged surface: 215.829	Volume: 279.125
Hydrophobic surface: 393.648	Hydrophilic surface: 120.241

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.