MMsINC Database Search


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MMsINC code: MMs01001095

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNc1nc(c2c(n1)-c1c(cccc1)C2=O)C

InChI:

InChI=1/C20H15N3O3/c1-11-17-18(13-4-2-3-5-14(13)19(17)24)23-20(22-11)21-9-12-6-7-15-16(8-12)26-10-25-15/h2-8H,9-10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7953 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -5.54482	SlogP: 3.60362	Reactive groups: 0

Topological Properties
Globularity: 0.0392112	Sterimol/B1: 2.07593	Sterimol/B2: 3.27315	Sterimol/B3: 4.31361
Sterimol/B4: 9.05691	Sterimol/L: 18.3508

Surface and Volume Properties
Accessible surface: 597.086	Positive charged surface: 379.6	Negative charged surface: 211.616	Volume: 316
Hydrophobic surface: 445.686	Hydrophilic surface: 151.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.