MMsINC Database Search


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MMsINC code: MMs02384282

Type: Neutral
Formula: C₁₄H₁₄N₄O₄

SMILES:

O=[N+]([O-])c1ccc(NCCNc2ccc([N+](=O)[O-])cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.11 kcal/mol

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

Topological Properties
Globularity: 0.00408856	Sterimol/B1: 2.37408	Sterimol/B2: 2.37665	Sterimol/B3: 2.5162
Sterimol/B4: 5.50206	Sterimol/L: 19.6747

Surface and Volume Properties
Accessible surface: 541.831	Positive charged surface: 251.306	Negative charged surface: 290.525	Volume: 264.75
Hydrophobic surface: 338.378	Hydrophilic surface: 203.453

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.