MMsINC Database Search


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MMsINC code: MMs01066886

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NCc1ccccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9376 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.28305	SlogP: 3.2731	Reactive groups: 0

Topological Properties
Globularity: 0.0321662	Sterimol/B1: 2.77533	Sterimol/B2: 3.61704	Sterimol/B3: 3.62065
Sterimol/B4: 5.3504	Sterimol/L: 18.3301

Surface and Volume Properties
Accessible surface: 545.559	Positive charged surface: 297.31	Negative charged surface: 248.249	Volume: 274.25
Hydrophobic surface: 431.981	Hydrophilic surface: 113.578

Pharmacophoric Properties
Hydrogen bond donors: 3	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.