MMsINC Database Search


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MMsINC code: MMs03361488

Type: Neutral
Formula: C₁₅H₁₁N₅O₄

SMILES:

o1c(ccc1\C=N\NC(=O)c1n[nH]cc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H11N5O4/c21-15(12-7-8-16-18-12)19-17-9-10-5-6-14(24-10)11-3-1-2-4-13(11)20(22)23/h1-9H,(H,16,18)(H,19,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.806 kcal/mol

Physical Properties
Molecular Weight: 325.284 g/mol	logS: -5.06409	SlogP: 2.3418	Reactive groups: 0

Topological Properties
Globularity: 0.0312103	Sterimol/B1: 2.1583	Sterimol/B2: 4.07979	Sterimol/B3: 5.13946
Sterimol/B4: 5.719	Sterimol/L: 17.7194

Surface and Volume Properties
Accessible surface: 564.935	Positive charged surface: 290.273	Negative charged surface: 274.662	Volume: 277.625
Hydrophobic surface: 316.885	Hydrophilic surface: 248.05

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.