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MMsINC code: MMs02708595

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC(=O)\C=C\C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C18H15N3O3/c1-12-3-2-10-21-11-15(20-18(12)21)13-4-6-14(7-5-13)19-16(22)8-9-17(23)24/h2-11H,1H3,(H,19,22)(H,23,24)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7763 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.7316	SlogP: 3.017	Reactive groups: 0

Topological Properties
Globularity: 0.0069473	Sterimol/B1: 1.969	Sterimol/B2: 2.43941	Sterimol/B3: 2.66794
Sterimol/B4: 7.20429	Sterimol/L: 20.1332

Surface and Volume Properties
Accessible surface: 588.835	Positive charged surface: 318.824	Negative charged surface: 270.011	Volume: 301.875
Hydrophobic surface: 416.739	Hydrophilic surface: 172.096

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02708596
PUBCHEM-ZINC00577163