MMsINC Database Search


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MMsINC code: MMs00526741

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

O=C1N(C(=O)C=C1n1c2c(nc1)cccc2)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H15N3O4/c1-2-27-20(26)13-7-9-14(10-8-13)23-18(24)11-17(19(23)25)22-12-21-15-5-3-4-6-16(15)22/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8683 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -5.40549	SlogP: 2.6273	Reactive groups: 1

Topological Properties
Globularity: 0.0476428	Sterimol/B1: 2.12327	Sterimol/B2: 4.41491	Sterimol/B3: 4.68636
Sterimol/B4: 7.25588	Sterimol/L: 19.6015

Surface and Volume Properties
Accessible surface: 613.129	Positive charged surface: 352.016	Negative charged surface: 261.113	Volume: 327.875
Hydrophobic surface: 458.086	Hydrophilic surface: 155.043

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.