MMsINC Database Search


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MMsINC code: MMs00818975

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O=[N+]([O-])c1cc(C)c(NCc2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C14H13N3O4/c1-10-7-13(17(20)21)5-6-14(10)15-9-11-3-2-4-12(8-11)16(18)19/h2-8,15H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.437 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -4.69017	SlogP: 3.68992	Reactive groups: 0

Topological Properties
Globularity: 0.0975402	Sterimol/B1: 2.21333	Sterimol/B2: 3.9302	Sterimol/B3: 5.03652
Sterimol/B4: 6.36847	Sterimol/L: 16.2747

Surface and Volume Properties
Accessible surface: 512.913	Positive charged surface: 220.199	Negative charged surface: 292.714	Volume: 255.5
Hydrophobic surface: 338.448	Hydrophilic surface: 174.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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.