MMsINC Database Search


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MMsINC code: MMs00761384

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

O=C(N(CC=C)CC=C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H13N3O5/c1-3-7-14(8-4-2)13(17)11-6-5-10(15(18)19)9-12(11)16(20)21/h3-6,9H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1893 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -3.99794	SlogP: 2.3172	Reactive groups: 0

Topological Properties
Globularity: 0.226962	Sterimol/B1: 2.39319	Sterimol/B2: 3.34227	Sterimol/B3: 5.70494
Sterimol/B4: 6.21001	Sterimol/L: 14.1239

Surface and Volume Properties
Accessible surface: 484.312	Positive charged surface: 211.332	Negative charged surface: 272.981	Volume: 255.75
Hydrophobic surface: 223.221	Hydrophilic surface: 261.091

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.