MMsINC Database Search


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MMsINC code: MMs00124303

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C18H17N3O2/c1-2-13-7-3-5-9-15(13)20-17(22)11-21-12-19-16-10-6-4-8-14(16)18(21)23/h3-10,12H,2,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0405 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.65386	SlogP: 3.00327	Reactive groups: 0

Topological Properties
Globularity: 0.0846171	Sterimol/B1: 2.50666	Sterimol/B2: 4.01022	Sterimol/B3: 4.28993
Sterimol/B4: 7.25665	Sterimol/L: 16.2279

Surface and Volume Properties
Accessible surface: 552.828	Positive charged surface: 337.65	Negative charged surface: 215.178	Volume: 297.875
Hydrophobic surface: 436.377	Hydrophilic surface: 116.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.