MMsINC Database Search


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MMsINC code: MMs00400508

Type: Neutral
Formula: C₁₆H₁₄N₄O₄

SMILES:

OC(=O)c1ccccc1\C=N\NC(=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H14N4O4/c21-14(18-10-12-6-3-4-8-17-12)15(22)20-19-9-11-5-1-2-7-13(11)16(23)24/h1-9H,10H2,(H,18,21)(H,20,22)(H,23,24)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0841 kcal/mol

Physical Properties
Molecular Weight: 326.312 g/mol	logS: -2.5749	SlogP: 0.8127	Reactive groups: 0

Topological Properties
Globularity: 0.0195907	Sterimol/B1: 2.56157	Sterimol/B2: 3.50678	Sterimol/B3: 3.67149
Sterimol/B4: 7.07177	Sterimol/L: 19.0748

Surface and Volume Properties
Accessible surface: 601.966	Positive charged surface: 363.258	Negative charged surface: 238.708	Volume: 292.75
Hydrophobic surface: 357.608	Hydrophilic surface: 244.358

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00400509
ASINEX-ZINC04904649