MMsINC Database Search


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MMsINC code: MMs02232324

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

OCCn1nc-2c(Cc3c-2cccc3)c1-c1cccnc1

InChI:

InChI=1/C17H15N3O/c21-9-8-20-17(13-5-3-7-18-11-13)15-10-12-4-1-2-6-14(12)16(15)19-20/h1-7,11,21H,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.712 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.20204	SlogP: 2.77497	Reactive groups: 0

Topological Properties
Globularity: 0.061098	Sterimol/B1: 3.04048	Sterimol/B2: 3.36421	Sterimol/B3: 4.50292
Sterimol/B4: 5.55122	Sterimol/L: 14.073

Surface and Volume Properties
Accessible surface: 516.342	Positive charged surface: 343.823	Negative charged surface: 172.519	Volume: 273.375
Hydrophobic surface: 416.342	Hydrophilic surface: 100

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.