MMsINC Database Search


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MMsINC code: MMs02143386

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(Nc1ccccc1C)Nc1n(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C18H18N4O/c1-13-8-6-7-11-15(13)19-18(23)20-17-12-16(21-22(17)2)14-9-4-3-5-10-14/h3-12H,1-2H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4294 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.44901	SlogP: 4.39872	Reactive groups: 0

Topological Properties
Globularity: 0.0165231	Sterimol/B1: 2.24336	Sterimol/B2: 3.66549	Sterimol/B3: 4.90572
Sterimol/B4: 6.29809	Sterimol/L: 16.9965

Surface and Volume Properties
Accessible surface: 576.623	Positive charged surface: 353.248	Negative charged surface: 223.375	Volume: 303.625
Hydrophobic surface: 513.77	Hydrophilic surface: 62.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.