MMsINC Database Search


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MMsINC code: MMs03106826

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1cncnc1NCc1ccccc1

InChI:

InChI=1/C18H17N3O/c1-22-17-10-6-5-9-15(17)16-12-19-13-21-18(16)20-11-14-7-3-2-4-8-14/h2-10,12-13H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4159 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.64012	SlogP: 4.0307	Reactive groups: 0

Topological Properties
Globularity: 0.280948	Sterimol/B1: 2.39952	Sterimol/B2: 3.63753	Sterimol/B3: 6.92396
Sterimol/B4: 8.17443	Sterimol/L: 12.8633

Surface and Volume Properties
Accessible surface: 535.777	Positive charged surface: 371.255	Negative charged surface: 162.66	Volume: 293
Hydrophobic surface: 464.802	Hydrophilic surface: 70.975

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.