MMsINC Database Search


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MMsINC code: MMs00991409

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1N2C(=Nc3c1cc(NC(=O)c1ccccc1C)cc3)CCC2

InChI:

InChI=1/C19H17N3O2/c1-12-5-2-3-6-14(12)18(23)20-13-8-9-16-15(11-13)19(24)22-10-4-7-17(22)21-16/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7148 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.7619	SlogP: 3.52692	Reactive groups: 0

Topological Properties
Globularity: 0.0161688	Sterimol/B1: 2.35733	Sterimol/B2: 2.54617	Sterimol/B3: 3.52697
Sterimol/B4: 7.46799	Sterimol/L: 17.9496

Surface and Volume Properties
Accessible surface: 562.656	Positive charged surface: 353.609	Negative charged surface: 209.047	Volume: 304.5
Hydrophobic surface: 476.73	Hydrophilic surface: 85.926

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.