MMsINC Database Search


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MMsINC code: MMs01086435

Type: Neutral
Formula: C₁₄H₁₁N₃O₇

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1NC(=O)c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C14H11N3O7/c1-24-13-7-9(17(22)23)2-4-11(13)15-14(19)10-6-8(16(20)21)3-5-12(10)18/h2-7,18H,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.85 kcal/mol

Physical Properties
Molecular Weight: 333.256 g/mol	logS: -4.62376	SlogP: 2.4695	Reactive groups: 0

Topological Properties
Globularity: 0.0238951	Sterimol/B1: 2.333	Sterimol/B2: 2.45181	Sterimol/B3: 3.32134
Sterimol/B4: 7.62246	Sterimol/L: 15.7468

Surface and Volume Properties
Accessible surface: 525.637	Positive charged surface: 252.719	Negative charged surface: 272.918	Volume: 269
Hydrophobic surface: 284.951	Hydrophilic surface: 240.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.