MMsINC Database Search


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MMsINC code: MMs02915162

Type: Neutral
Formula: C₁₄H₁₁N₃O₄

SMILES:

O=[N+]([O-])c1cc(\N=C\c2ccc([N+](=O)[O-])cc2)c(cc1)C

InChI:

InChI=1/C14H11N3O4/c1-10-2-5-13(17(20)21)8-14(10)15-9-11-3-6-12(7-4-11)16(18)19/h2-9H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8133 kcal/mol

Physical Properties
Molecular Weight: 285.259 g/mol	logS: -5.05055	SlogP: 3.56202	Reactive groups: 0

Topological Properties
Globularity: 0.0369825	Sterimol/B1: 2.26158	Sterimol/B2: 2.55408	Sterimol/B3: 3.30765
Sterimol/B4: 7.93836	Sterimol/L: 15.9287

Surface and Volume Properties
Accessible surface: 500.121	Positive charged surface: 208.316	Negative charged surface: 291.805	Volume: 250.125
Hydrophobic surface: 325.317	Hydrophilic surface: 174.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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.