MMsINC Database Search


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MMsINC code: MMs03707834

Type: Neutral
Formula: C₁₉H₁₅N₃O₄

SMILES:

O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOC(OCC)=O

InChI:

InChI=1/C19H15N3O4/c1-2-25-19(24)26-22-16-12-8-4-6-10-14(12)20-17(16)15-11-7-3-5-9-13(11)21-18(15)23/h3-10,20,22H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.041 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -4.98802	SlogP: 3.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0913009	Sterimol/B1: 2.81427	Sterimol/B2: 3.88498	Sterimol/B3: 5.40655
Sterimol/B4: 9.70669	Sterimol/L: 15.679

Surface and Volume Properties
Accessible surface: 614.801	Positive charged surface: 343.372	Negative charged surface: 265.477	Volume: 316.625
Hydrophobic surface: 435.682	Hydrophilic surface: 179.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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.