MMsINC Database Search


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MMsINC code: MMs01157261

Type: Neutral
Formula: C₁₆H₁₀N₄O₅

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C16H10N4O5/c21-16(11-7-12(19(22)23)9-13(8-11)20(24)25)18-14-5-1-3-10-4-2-6-17-15(10)14/h1-9H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.743 kcal/mol

Physical Properties
Molecular Weight: 338.279 g/mol	logS: -5.52387	SlogP: 3.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0158442	Sterimol/B1: 2.12433	Sterimol/B2: 2.52867	Sterimol/B3: 3.24601
Sterimol/B4: 7.8389	Sterimol/L: 16.183

Surface and Volume Properties
Accessible surface: 536.907	Positive charged surface: 224.577	Negative charged surface: 306.833	Volume: 280
Hydrophobic surface: 323.456	Hydrophilic surface: 213.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.