MMsINC Database Search


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MMsINC code: MMs02413417

Type: Neutral
Formula: C₁₄H₁₁N₃O₇

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1NC(=O)c1cccc([N+](=O)[O-])c1O

InChI:

InChI=1/C14H11N3O7/c1-24-12-7-8(16(20)21)5-6-10(12)15-14(19)9-3-2-4-11(13(9)18)17(22)23/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)=127.768 kcal/mol

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

Topological Properties
Globularity: 0.0197129	Sterimol/B1: 2.3646	Sterimol/B2: 2.51963	Sterimol/B3: 3.22867
Sterimol/B4: 7.53834	Sterimol/L: 16.9137

Surface and Volume Properties
Accessible surface: 524.393	Positive charged surface: 256.805	Negative charged surface: 267.588	Volume: 268.625
Hydrophobic surface: 296.361	Hydrophilic surface: 228.032

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.