MMsINC Database Search


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MMsINC code: MMs02482370

Type: Neutral
Formula: C₂₅H₁₅N₃O

SMILES:

Oc1c2ncccc2c(N=Nc2c3c4c(-c5c(-c4ccc3)cccc5)cc2)cc1

InChI:

InChI=1/C25H15N3O/c29-23-13-12-22(20-9-4-14-26-25(20)23)28-27-21-11-10-18-16-6-2-1-5-15(16)17-7-3-8-19(21)24(17)18/h1-14,29H/b28-27+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.693 kcal/mol

Physical Properties
Molecular Weight: 373.415 g/mol	logS: -8.58941	SlogP: 7.1564	Reactive groups: 0

Topological Properties
Globularity: 0.000713139	Sterimol/B1: 2.10788	Sterimol/B2: 2.20772	Sterimol/B3: 4.67882
Sterimol/B4: 6.38859	Sterimol/L: 18.6357

Surface and Volume Properties
Accessible surface: 624.404	Positive charged surface: 317.041	Negative charged surface: 269.137	Volume: 354.75
Hydrophobic surface: 557.136	Hydrophilic surface: 67.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.