MMsINC Database Search


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MMsINC code: MMs00575354

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1C)-c1cc(C)c(NC(=O)Cc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1625 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.53613	SlogP: 3.53461	Reactive groups: 0

Topological Properties
Globularity: 0.0397075	Sterimol/B1: 1.98807	Sterimol/B2: 3.73716	Sterimol/B3: 3.78785
Sterimol/B4: 8.3691	Sterimol/L: 17.5918

Surface and Volume Properties
Accessible surface: 578.48	Positive charged surface: 339.61	Negative charged surface: 238.87	Volume: 299.125
Hydrophobic surface: 495.607	Hydrophilic surface: 82.873

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.