MMsINC Database Search


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MMsINC code: MMs01860555

Type: Neutral
Formula: C₁₄H₁₀N₄O₄

SMILES:

O=C1NC(=O)/C(=N/Nc2cc(ccc2)C(O)=O)/C(C)=C1C#N

InChI:

InChI=1/C14H10N4O4/c1-7-10(6-15)12(19)16-13(20)11(7)18-17-9-4-2-3-8(5-9)14(21)22/h2-5,17H,1H3,(H,21,22)(H,16,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.814 kcal/mol

Physical Properties
Molecular Weight: 298.258 g/mol	logS: -3.12566	SlogP: 0.649184	Reactive groups: 0

Topological Properties
Globularity: 0.021233	Sterimol/B1: 2.31623	Sterimol/B2: 3.08932	Sterimol/B3: 3.51524
Sterimol/B4: 6.31974	Sterimol/L: 15.7739

Surface and Volume Properties
Accessible surface: 506.225	Positive charged surface: 254.816	Negative charged surface: 251.409	Volume: 253.625
Hydrophobic surface: 192.63	Hydrophilic surface: 313.595

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

MMs01860556
IBS-ZINC02427166