MMsINC Database Search


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MMsINC code: MMs01612371

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O=C1N2C=C(C=CC2=NC(=C1)COC(=O)c1[nH]c2c(c1)cccc2)C

InChI:

InChI=1/C19H15N3O3/c1-12-6-7-17-20-14(9-18(23)22(17)10-12)11-25-19(24)16-8-13-4-2-3-5-15(13)21-16/h2-10,21H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.916 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.42248	SlogP: 2.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0370465	Sterimol/B1: 3.02281	Sterimol/B2: 3.64915	Sterimol/B3: 3.91693
Sterimol/B4: 6.53759	Sterimol/L: 18.8431

Surface and Volume Properties
Accessible surface: 601.624	Positive charged surface: 323.518	Negative charged surface: 271.584	Volume: 307.625
Hydrophobic surface: 467.139	Hydrophilic surface: 134.485

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.