MMsINC Database Search


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MMsINC code: MMs02273193

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C18H15N3O3/c22-17(16-11-19-13-8-4-5-9-14(13)20-16)21-15(18(23)24)10-12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,21,22)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6984 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -2.80834	SlogP: 2.05547	Reactive groups: 0

Topological Properties
Globularity: 0.122553	Sterimol/B1: 2.47226	Sterimol/B2: 3.48219	Sterimol/B3: 4.38613
Sterimol/B4: 9.05528	Sterimol/L: 14.602

Surface and Volume Properties
Accessible surface: 564.417	Positive charged surface: 322.05	Negative charged surface: 242.367	Volume: 298.625
Hydrophobic surface: 405.655	Hydrophilic surface: 158.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02273194
NCID-ZINC01626856