MMsINC Database Search


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MMsINC code: MMs03092216

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(N)c1ccccc1N(C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H13N3O3/c1-16(11-7-3-2-6-10(11)14(15)18)12-8-4-5-9-13(12)17(19)20/h2-9H,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.85 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -4.1785	SlogP: 2.4616	Reactive groups: 0

Topological Properties
Globularity: 0.238917	Sterimol/B1: 1.969	Sterimol/B2: 4.78093	Sterimol/B3: 4.79568
Sterimol/B4: 5.6679	Sterimol/L: 11.3855

Surface and Volume Properties
Accessible surface: 449.02	Positive charged surface: 247.865	Negative charged surface: 201.155	Volume: 245.125
Hydrophobic surface: 320.118	Hydrophilic surface: 128.902

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