MMsINC Database Search


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MMsINC code: MMs01074325

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)c1ccccc1\N=C\c1[nH]ccc1

InChI:

InChI=1/C18H15N3O/c22-18(21-14-7-2-1-3-8-14)16-10-4-5-11-17(16)20-13-15-9-6-12-19-15/h1-13,19H,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0941 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -3.87575	SlogP: 4.0176	Reactive groups: 0

Topological Properties
Globularity: 0.0333658	Sterimol/B1: 2.61255	Sterimol/B2: 3.04778	Sterimol/B3: 3.3803
Sterimol/B4: 9.1225	Sterimol/L: 14.5355

Surface and Volume Properties
Accessible surface: 545.609	Positive charged surface: 304.638	Negative charged surface: 240.971	Volume: 285.125
Hydrophobic surface: 455.399	Hydrophilic surface: 90.21

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.