MMsINC Database Search


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MMsINC code: MMs02144897

Type: Neutral
Formula: C₁₂H₁₂N₄O₃

SMILES:

O=C(Nc1n(nc(c1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H12N4O3/c1-8-7-11(15(2)14-8)13-12(17)9-3-5-10(6-4-9)16(18)19/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)=84.7294 kcal/mol

Physical Properties
Molecular Weight: 260.253 g/mol	logS: -3.0998	SlogP: 2.24822	Reactive groups: 0

Topological Properties
Globularity: 0.00744035	Sterimol/B1: 2.41063	Sterimol/B2: 2.51208	Sterimol/B3: 2.51226
Sterimol/B4: 6.36403	Sterimol/L: 15.9208

Surface and Volume Properties
Accessible surface: 479.755	Positive charged surface: 251.472	Negative charged surface: 228.283	Volume: 232.875
Hydrophobic surface: 347.186	Hydrophilic surface: 132.569

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.