MMsINC Database Search


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MMsINC code: MMs00498540

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1c(n[nH]c1C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-12-17(13(2)21-20-12)19-18(22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.875 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.84407	SlogP: 3.94584	Reactive groups: 0

Topological Properties
Globularity: 0.0620193	Sterimol/B1: 2.28354	Sterimol/B2: 2.31701	Sterimol/B3: 4.68278
Sterimol/B4: 6.79246	Sterimol/L: 17.3364

Surface and Volume Properties
Accessible surface: 542.612	Positive charged surface: 295.919	Negative charged surface: 237.04	Volume: 290.875
Hydrophobic surface: 447.054	Hydrophilic surface: 95.558

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.