MMsINC Database Search


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MMsINC code: MMs01870148

Type: Neutral
Formula: C₁₂H₁₂N₄O₃

SMILES:

O=C(Nc1ccc(cc1)C)c1nn(cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H12N4O3/c1-8-3-5-9(6-4-8)13-12(17)11-10(16(18)19)7-15(2)14-11/h3-7H,1-2H3,(H,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.539 kcal/mol

Physical Properties
Molecular Weight: 260.253 g/mol	logS: -3.10199	SlogP: 2.24822	Reactive groups: 0

Topological Properties
Globularity: 0.0211651	Sterimol/B1: 2.58414	Sterimol/B2: 2.70874	Sterimol/B3: 4.11481
Sterimol/B4: 5.13039	Sterimol/L: 15.1518

Surface and Volume Properties
Accessible surface: 484.798	Positive charged surface: 285.638	Negative charged surface: 199.16	Volume: 230.25
Hydrophobic surface: 336.161	Hydrophilic surface: 148.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.