MMsINC Database Search


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MMsINC code: MMs00291145

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(N2CCNCC2)cc1

InChI:

InChI=1/C13H14N4O2/c18-17(19)11-3-4-12(16-8-6-14-7-9-16)13-10(11)2-1-5-15-13/h1-5,14H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.792 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -2.60684	SlogP: 1.5526	Reactive groups: 0

Topological Properties
Globularity: 0.104857	Sterimol/B1: 2.95051	Sterimol/B2: 3.50457	Sterimol/B3: 3.67263
Sterimol/B4: 7.05357	Sterimol/L: 13.1056

Surface and Volume Properties
Accessible surface: 456.86	Positive charged surface: 305.826	Negative charged surface: 145.909	Volume: 236.375
Hydrophobic surface: 326.003	Hydrophilic surface: 130.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00291146
ASINEX-ZINC03877856