MMsINC Database Search


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MMsINC code: MMs00161810

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C18H17N3O2/c1-12-6-5-7-14(10-12)20-17(22)13(2)21-11-19-16-9-4-3-8-15(16)18(21)23/h3-11,13H,1-2H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6816 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.7793	SlogP: 3.13782	Reactive groups: 0

Topological Properties
Globularity: 0.061412	Sterimol/B1: 3.52139	Sterimol/B2: 4.28304	Sterimol/B3: 4.83463
Sterimol/B4: 4.87737	Sterimol/L: 17.31

Surface and Volume Properties
Accessible surface: 558.297	Positive charged surface: 324.763	Negative charged surface: 233.534	Volume: 297.625
Hydrophobic surface: 451.23	Hydrophilic surface: 107.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.