MMsINC Database Search


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MMsINC code: MMs00844151

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1cccc1CNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OC

InChI:

InChI=1/C20H17N3O3/c1-25-19-7-3-2-6-18(19)23-13-22-16-11-14(8-9-17(16)23)20(24)21-12-15-5-4-10-26-15/h2-11,13H,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7052 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.23843	SlogP: 3.8235	Reactive groups: 0

Topological Properties
Globularity: 0.0813381	Sterimol/B1: 2.35191	Sterimol/B2: 2.55397	Sterimol/B3: 6.48776
Sterimol/B4: 7.27422	Sterimol/L: 16.6124

Surface and Volume Properties
Accessible surface: 617.688	Positive charged surface: 371.83	Negative charged surface: 245.858	Volume: 329.5
Hydrophobic surface: 524.7	Hydrophilic surface: 92.988

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.