MMsINC Database Search


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MMsINC code: MMs00601355

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

Oc1ccc2c(cccc2)c1CNc1nc2c(n1C)cccc2

InChI:

InChI=1/C19H17N3O/c1-22-17-9-5-4-8-16(17)21-19(22)20-12-15-14-7-3-2-6-13(14)10-11-18(15)23/h2-11,23H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2757 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.38062	SlogP: 4.6698	Reactive groups: 0

Topological Properties
Globularity: 0.1111	Sterimol/B1: 1.97016	Sterimol/B2: 4.32312	Sterimol/B3: 5.66801
Sterimol/B4: 6.70994	Sterimol/L: 16.1483

Surface and Volume Properties
Accessible surface: 555.52	Positive charged surface: 338.184	Negative charged surface: 208.247	Volume: 298.5
Hydrophobic surface: 478.636	Hydrophilic surface: 76.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.