MMsINC Database Search


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MMsINC code: MMs03124912

Type: Neutral
Formula: C₁₀H₁₀N₄O₅

SMILES:

Oc1ccc(NN=C(C(=O)N)C(=O)N)cc1C(O)=O

InChI:

InChI=1/C10H10N4O5/c11-8(16)7(9(12)17)14-13-4-1-2-6(15)5(3-4)10(18)19/h1-3,13,15H,(H2,11,16)(H2,12,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0296 kcal/mol

Physical Properties
Molecular Weight: 266.213 g/mol	logS: -1.70238	SlogP: -1.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0212967	Sterimol/B1: 2.81697	Sterimol/B2: 3.0795	Sterimol/B3: 3.31165
Sterimol/B4: 6.13731	Sterimol/L: 13.9808

Surface and Volume Properties
Accessible surface: 460.666	Positive charged surface: 266.833	Negative charged surface: 193.833	Volume: 217.625
Hydrophobic surface: 109.816	Hydrophilic surface: 350.85

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03124913
PUBCHEM-ZINC04477571