MMsINC Database Search


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MMsINC code: MMs03163418

Type: Neutral
Formula: C₁₄H₁₂N₄O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\NC(=O)c1ccc(nc1)C

InChI:

InChI=1/C14H12N4O4/c1-9-2-3-10(7-15-9)14(20)17-16-8-11-6-12(18(21)22)4-5-13(11)19/h2-8,19H,1H3,(H,17,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.584 kcal/mol

Physical Properties
Molecular Weight: 300.274 g/mol	logS: -3.02168	SlogP: 1.76772	Reactive groups: 0

Topological Properties
Globularity: 0.00297165	Sterimol/B1: 2.08859	Sterimol/B2: 2.50728	Sterimol/B3: 3.71835
Sterimol/B4: 5.11941	Sterimol/L: 18.62

Surface and Volume Properties
Accessible surface: 536.599	Positive charged surface: 296.58	Negative charged surface: 240.019	Volume: 262.25
Hydrophobic surface: 336.378	Hydrophilic surface: 200.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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.