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MMsINC code: MMs02759743

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O=C1N(CCc2nc3n(c2)C=CC=C3C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H15N3O2/c1-12-5-4-9-20-11-13(19-16(12)20)8-10-21-17(22)14-6-2-3-7-15(14)18(21)23/h2-7,9,11H,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.889 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -3.16481	SlogP: 2.60937	Reactive groups: 0

Topological Properties
Globularity: 0.0231375	Sterimol/B1: 1.99579	Sterimol/B2: 2.63649	Sterimol/B3: 3.43629
Sterimol/B4: 6.74656	Sterimol/L: 17.4866

Surface and Volume Properties
Accessible surface: 561.93	Positive charged surface: 321.302	Negative charged surface: 240.628	Volume: 289.75
Hydrophobic surface: 459.837	Hydrophilic surface: 102.093

Pharmacophoric Properties
Hydrogen bond donors: 0	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.