MMsINC Database Search


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MMsINC code: MMs02671703

Type: Neutral
Formula: C₁₄H₁₂N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(c[n+]([O-])c12)-c1ccccc1)C

InChI:

InChI=1/C14H12N4O3/c1-16-12-11(13(19)17(2)14(16)20)18(21)8-10(15-12)9-6-4-3-5-7-9/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.842 kcal/mol

Physical Properties
Molecular Weight: 284.275 g/mol	logS: -2.40229	SlogP: 1.0238	Reactive groups: 0

Topological Properties
Globularity: 0.00766997	Sterimol/B1: 2.09587	Sterimol/B2: 2.37319	Sterimol/B3: 2.51303
Sterimol/B4: 7.89542	Sterimol/L: 15.0262

Surface and Volume Properties
Accessible surface: 475.885	Positive charged surface: 284.905	Negative charged surface: 185.669	Volume: 252.375
Hydrophobic surface: 354.167	Hydrophilic surface: 121.718

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.