MMsINC Database Search


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MMsINC code: MMs00105639

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

OC(=O)CN1c2c(N(Cc3ccccc3)C1=N)cccc2

InChI:

InChI=1/C16H15N3O2/c17-16-18(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)19(16)11-15(20)21/h1-9,17H,10-11H2,(H,20,21)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8181 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.35907	SlogP: 2.79897	Reactive groups: 0

Topological Properties
Globularity: 0.11238	Sterimol/B1: 2.17583	Sterimol/B2: 3.82461	Sterimol/B3: 4.87411
Sterimol/B4: 6.42875	Sterimol/L: 13.9993

Surface and Volume Properties
Accessible surface: 501.561	Positive charged surface: 287.833	Negative charged surface: 213.728	Volume: 272.75
Hydrophobic surface: 354.985	Hydrophilic surface: 146.576

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

MMs00105640
ASINEX-ZINC00274829