MMsINC Database Search


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MMsINC code: MMs02263070

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C(N)=N)c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C22H17N3O/c23-21(24)14-9-11-17(12-10-14)25-22(26)20-18-7-3-1-5-15(18)13-16-6-2-4-8-19(16)20/h1-13H,(H3,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.707 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -7.56351	SlogP: 4.52937	Reactive groups: 0

Topological Properties
Globularity: 0.0402615	Sterimol/B1: 3.14956	Sterimol/B2: 3.61606	Sterimol/B3: 5.92527
Sterimol/B4: 6.14861	Sterimol/L: 16.4594

Surface and Volume Properties
Accessible surface: 586.077	Positive charged surface: 299.963	Negative charged surface: 264.62	Volume: 329.375
Hydrophobic surface: 438.821	Hydrophilic surface: 147.256

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02263071
NCID-ZINC01612827