MMsINC Database Search


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MMsINC code: MMs01899990

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C1N(CCCCC(=O)C=[N+]=[N-])C(=O)c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c15-16-9-10(18)5-3-4-8-17-13(19)11-6-1-2-7-12(11)14(17)20/h1-2,6-7,9H,3-5,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0503 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.80556	SlogP: 1.3226	Reactive groups: 0

Topological Properties
Globularity: 0.0509797	Sterimol/B1: 2.851	Sterimol/B2: 3.30558	Sterimol/B3: 4.08128
Sterimol/B4: 4.68991	Sterimol/L: 18.0994

Surface and Volume Properties
Accessible surface: 512.27	Positive charged surface: 256.77	Negative charged surface: 255.5	Volume: 248.875
Hydrophobic surface: 331.907	Hydrophilic surface: 180.363

Pharmacophoric Properties
Hydrogen bond donors: 0	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.