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MMsINC code: MMs01011498

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

Oc1cc(ccc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C20H15N3O3/c1-11-5-7-12(8-6-11)18-17-15(20(25)26)10-16(21-19(17)23-22-18)13-3-2-4-14(24)9-13/h2-10,24H,1H3,(H,25,26)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.198 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -6.51825	SlogP: 4.00412	Reactive groups: 0

Topological Properties
Globularity: 0.026262	Sterimol/B1: 3.26484	Sterimol/B2: 3.48003	Sterimol/B3: 4.05644
Sterimol/B4: 5.81437	Sterimol/L: 17.9809

Surface and Volume Properties
Accessible surface: 579.888	Positive charged surface: 340.155	Negative charged surface: 229.88	Volume: 317.375
Hydrophobic surface: 371.89	Hydrophilic surface: 207.998

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01011499
CHEMDIV-ZINC06749026