MMsINC Database Search


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MMsINC code: MMs00614179

Type: Neutral
Formula: C₁₄H₉N₃O₄

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C14H9N3O4/c18-13-11-4-3-10(17(20)21)6-12(11)14(19)16(13)8-9-2-1-5-15-7-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9646 kcal/mol

Physical Properties
Molecular Weight: 283.243 g/mol	logS: -3.23472	SlogP: 2.0524	Reactive groups: 0

Topological Properties
Globularity: 0.103382	Sterimol/B1: 2.80604	Sterimol/B2: 3.06317	Sterimol/B3: 4.69474
Sterimol/B4: 5.72757	Sterimol/L: 14.5705

Surface and Volume Properties
Accessible surface: 469.442	Positive charged surface: 243.705	Negative charged surface: 225.737	Volume: 240
Hydrophobic surface: 295.502	Hydrophilic surface: 173.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.