MMsINC Database Search


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MMsINC code: MMs00502960

Type: Neutral
Formula: C₁₆H₁₆N₄O₄

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\NC(=O)CNc1cc(ccc1)C

InChI:

InChI=1/C16H16N4O4/c1-11-4-2-6-13(8-11)17-10-15(21)19-18-9-12-5-3-7-14(16(12)22)20(23)24/h2-9,17,22H,10H2,1H3,(H,19,21)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.72 kcal/mol

Physical Properties
Molecular Weight: 328.328 g/mol	logS: -4.26325	SlogP: 2.17102	Reactive groups: 0

Topological Properties
Globularity: 0.00358479	Sterimol/B1: 2.34671	Sterimol/B2: 2.509	Sterimol/B3: 3.38386
Sterimol/B4: 5.97065	Sterimol/L: 19.2228

Surface and Volume Properties
Accessible surface: 589.285	Positive charged surface: 333.507	Negative charged surface: 255.778	Volume: 298
Hydrophobic surface: 392.22	Hydrophilic surface: 197.065

Pharmacophoric Properties
Hydrogen bond donors: 3	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.