MMsINC Database Search


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MMsINC code: MMs01630142

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(Nc2ccccc2C)cc1

InChI:

InChI=1/C14H13N3O3/c1-9-4-2-3-5-11(9)16-12-7-6-10(14(15)18)8-13(12)17(19)20/h2-8,16H,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.777 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -4.20802	SlogP: 2.74572	Reactive groups: 0

Topological Properties
Globularity: 0.134074	Sterimol/B1: 2.26321	Sterimol/B2: 3.85358	Sterimol/B3: 4.07266
Sterimol/B4: 6.14579	Sterimol/L: 14.2738

Surface and Volume Properties
Accessible surface: 470.379	Positive charged surface: 242.999	Negative charged surface: 227.38	Volume: 244.125
Hydrophobic surface: 295.094	Hydrophilic surface: 175.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.