MMsINC Database Search


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MMsINC code: MMs00743995

Type: Neutral
Formula: C₁₆H₁₄N₄O₄

SMILES:

Oc1ccccc1C(=O)N\N=C\C=N\NC(=O)c1ccccc1O

InChI:

InChI=1/C16H14N4O4/c21-13-7-3-1-5-11(13)15(23)19-17-9-10-18-20-16(24)12-6-2-4-8-14(12)22/h1-10,21-22H,(H,19,23)(H,20,24)/b17-9+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.569 kcal/mol

Physical Properties
Molecular Weight: 326.312 g/mol	logS: -3.22606	SlogP: 1.2292	Reactive groups: 0

Topological Properties
Globularity: 0.000898183	Sterimol/B1: 2.18399	Sterimol/B2: 2.25724	Sterimol/B3: 2.55354
Sterimol/B4: 5.90019	Sterimol/L: 20.9549

Surface and Volume Properties
Accessible surface: 597.913	Positive charged surface: 345.911	Negative charged surface: 252.002	Volume: 293.375
Hydrophobic surface: 358.591	Hydrophilic surface: 239.322

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: no related molecules available.