MMsINC Database Search


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MMsINC code: MMs03110132

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1cncnc1NCc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9914 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.01876	SlogP: 4.05922	Reactive groups: 0

Topological Properties
Globularity: 0.153271	Sterimol/B1: 2.26719	Sterimol/B2: 4.2467	Sterimol/B3: 5.98819
Sterimol/B4: 8.7105	Sterimol/L: 13.095

Surface and Volume Properties
Accessible surface: 578.156	Positive charged surface: 392.653	Negative charged surface: 181.626	Volume: 307.375
Hydrophobic surface: 450.006	Hydrophilic surface: 128.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.