MMsINC Database Search


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MMsINC code: MMs00084459

Type: Neutral
Formula: C₁₂H₁₂N₄O₃

SMILES:

O=C(Nc1ccccc1C)c1nn(cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H12N4O3/c1-8-5-3-4-6-9(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)=78.9085 kcal/mol

Physical Properties
Molecular Weight: 260.253 g/mol	logS: -2.78854	SlogP: 2.24822	Reactive groups: 0

Topological Properties
Globularity: 0.0252905	Sterimol/B1: 2.09291	Sterimol/B2: 2.16186	Sterimol/B3: 3.14181
Sterimol/B4: 7.49234	Sterimol/L: 14.0735

Surface and Volume Properties
Accessible surface: 472.633	Positive charged surface: 274.659	Negative charged surface: 197.974	Volume: 231.75
Hydrophobic surface: 335.146	Hydrophilic surface: 137.487

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.