MMsINC Database Search


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MMsINC code: MMs00277355

Type: Neutral
Formula: C₁₄H₁₀N₄O₆

SMILES:

O=C(Nc1ccccc1C(=O)N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C14H10N4O6/c15-13(19)9-3-1-2-4-11(9)16-14(20)10-6-5-8(17(21)22)7-12(10)18(23)24/h1-7H,(H2,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.696 kcal/mol

Physical Properties
Molecular Weight: 330.256 g/mol	logS: -5.18745	SlogP: 1.8542	Reactive groups: 0

Topological Properties
Globularity: 0.029718	Sterimol/B1: 2.85677	Sterimol/B2: 3.33127	Sterimol/B3: 3.70656
Sterimol/B4: 6.30871	Sterimol/L: 15.4945

Surface and Volume Properties
Accessible surface: 507.966	Positive charged surface: 215.796	Negative charged surface: 292.169	Volume: 264.125
Hydrophobic surface: 243.393	Hydrophilic surface: 264.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.