MMsINC Database Search


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MMsINC code: MMs02883282

Type: Neutral
Formula: C₁₄H₁₄N₄O₄

SMILES:

O=[N+]([O-])c1cc(NCCNc2cc([N+](=O)[O-])ccc2)ccc1

InChI:

InChI=1/C14H14N4O4/c19-17(20)13-5-1-3-11(9-13)15-7-8-16-12-4-2-6-14(10-12)18(21)22/h1-6,9-10,15-16H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3036 kcal/mol

Physical Properties
Molecular Weight: 302.29 g/mol	logS: -4.3526	SlogP: 3.027	Reactive groups: 0

Topological Properties
Globularity: 0.00435749	Sterimol/B1: 2.37444	Sterimol/B2: 2.37566	Sterimol/B3: 2.55174
Sterimol/B4: 6.26265	Sterimol/L: 19.1281

Surface and Volume Properties
Accessible surface: 543.06	Positive charged surface: 248.974	Negative charged surface: 294.085	Volume: 268.875
Hydrophobic surface: 339.035	Hydrophilic surface: 204.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.