MMsINC Database Search


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MMsINC code: MMs00498352

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C1c2c([nH]nc2-c2ccc(N(C)C)cc2)CCC1

InChI:

InChI=1/C15H17N3O/c1-18(2)11-8-6-10(7-9-11)15-14-12(16-17-15)4-3-5-13(14)19/h6-9H,3-5H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9973 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -2.8689	SlogP: 2.66167	Reactive groups: 0

Topological Properties
Globularity: 0.0331995	Sterimol/B1: 2.73116	Sterimol/B2: 3.37764	Sterimol/B3: 3.51383
Sterimol/B4: 4.95602	Sterimol/L: 14.9609

Surface and Volume Properties
Accessible surface: 482.356	Positive charged surface: 360.292	Negative charged surface: 122.064	Volume: 255.25
Hydrophobic surface: 388.882	Hydrophilic surface: 93.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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.