MMsINC Database Search


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MMsINC code: MMs00067968

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17N3O/c26-22(18-12-10-17(11-13-18)16-6-2-1-3-7-16)25-24-15-19-14-23-21-9-5-4-8-20(19)21/h1-15,23H,(H,25,26)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.545 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.25443	SlogP: 4.5988	Reactive groups: 0

Topological Properties
Globularity: 9.40965e-07	Sterimol/B1: 2.1021	Sterimol/B2: 2.1074	Sterimol/B3: 4.69275
Sterimol/B4: 4.95368	Sterimol/L: 21.0479

Surface and Volume Properties
Accessible surface: 623.944	Positive charged surface: 309.672	Negative charged surface: 297.044	Volume: 337.5
Hydrophobic surface: 503.939	Hydrophilic surface: 120.005

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.