MMsINC Database Search


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MMsINC code: MMs02102464

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C1N(c2n(nc(c2)C)-c2c1cccc2)Cc1ccc(cc1)C

InChI:

InChI=1/C19H17N3O/c1-13-7-9-15(10-8-13)12-21-18-11-14(2)20-22(18)17-6-4-3-5-16(17)19(21)23/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5443 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.62376	SlogP: 3.91594	Reactive groups: 0

Topological Properties
Globularity: 0.134328	Sterimol/B1: 2.25434	Sterimol/B2: 4.62782	Sterimol/B3: 5.7846
Sterimol/B4: 7.09368	Sterimol/L: 14.7253

Surface and Volume Properties
Accessible surface: 553.959	Positive charged surface: 309.552	Negative charged surface: 244.407	Volume: 300.375
Hydrophobic surface: 505.199	Hydrophilic surface: 48.76

Pharmacophoric Properties
Hydrogen bond donors: 0	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.