MMsINC Database Search


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MMsINC code: MMs03197034

Type: Neutral
Formula: C₁₄H₁₂N₄O₄

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C14H12N4O4/c1-9-5-6-10(8-12(9)18(20)21)14(19)22-17-13(15)11-4-2-3-7-16-11/h2-8H,1H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.337 kcal/mol

Physical Properties
Molecular Weight: 300.274 g/mol	logS: -3.77371	SlogP: 1.77552	Reactive groups: 0

Topological Properties
Globularity: 0.00338743	Sterimol/B1: 2.41235	Sterimol/B2: 2.50725	Sterimol/B3: 3.15486
Sterimol/B4: 5.62489	Sterimol/L: 17.2608

Surface and Volume Properties
Accessible surface: 525.783	Positive charged surface: 279.101	Negative charged surface: 246.682	Volume: 262.375
Hydrophobic surface: 329.107	Hydrophilic surface: 196.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.