MMsINC Database Search


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MMsINC code: MMs03307696

Type: Neutral
Formula: C₁₅H₁₄N₄O₄

SMILES:

OC=1N(CC=C)C(=O)NC(=O)C=1\C=N\NC(=O)c1ccccc1

InChI:

InChI=1/C15H14N4O4/c1-2-8-19-14(22)11(13(21)17-15(19)23)9-16-18-12(20)10-6-4-3-5-7-10/h2-7,9,22H,1,8H2,(H,18,20)(H,17,21,23)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2411 kcal/mol

Physical Properties
Molecular Weight: 314.301 g/mol	logS: -2.95588	SlogP: 0.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0158702	Sterimol/B1: 2.44668	Sterimol/B2: 3.25688	Sterimol/B3: 3.79134
Sterimol/B4: 5.48682	Sterimol/L: 18.5675

Surface and Volume Properties
Accessible surface: 554.468	Positive charged surface: 324.434	Negative charged surface: 230.033	Volume: 280.875
Hydrophobic surface: 288.914	Hydrophilic surface: 265.554

Pharmacophoric Properties
Hydrogen bond donors: 3	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.