MMsINC Database Search


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MMsINC code: MMs02093905

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(NCC)c1cnc(nc1-c1ccccc1)-c1cccnc1

InChI:

InChI=1/C18H16N4O/c1-2-20-18(23)15-12-21-17(14-9-6-10-19-11-14)22-16(15)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0037 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.58378	SlogP: 2.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0358573	Sterimol/B1: 2.05427	Sterimol/B2: 2.99651	Sterimol/B3: 3.28403
Sterimol/B4: 9.98761	Sterimol/L: 16.1414

Surface and Volume Properties
Accessible surface: 559.406	Positive charged surface: 387.32	Negative charged surface: 165.478	Volume: 297.625
Hydrophobic surface: 474.328	Hydrophilic surface: 85.078

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.