MMsINC Database Search


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MMsINC code: MMs00432670

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(\C=C\c1ccccc1)/C

InChI:

InChI=1/C17H17N3O/c1-14(12-13-15-8-4-2-5-9-15)19-20-17(21)18-16-10-6-3-7-11-16/h2-13H,1H3,(H2,18,20,21)/b13-12+,19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7945 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.24731	SlogP: 3.8974	Reactive groups: 0

Topological Properties
Globularity: 0.0111503	Sterimol/B1: 2.03621	Sterimol/B2: 2.51099	Sterimol/B3: 2.98763
Sterimol/B4: 7.82504	Sterimol/L: 18.5922

Surface and Volume Properties
Accessible surface: 559.134	Positive charged surface: 304.922	Negative charged surface: 254.211	Volume: 284.5
Hydrophobic surface: 479.547	Hydrophilic surface: 79.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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.