MMsINC Database Search


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MMsINC code: MMs00298384

Type: Neutral
Formula: C₁₃H₁₆N₄O₃

SMILES:

OCCNCCNc1c2ncccc2c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N4O3/c18-9-8-14-6-7-15-11-3-4-12(17(19)20)10-2-1-5-16-13(10)11/h1-5,14-15,18H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.526 kcal/mol

Physical Properties
Molecular Weight: 276.296 g/mol	logS: -2.12451	SlogP: 1.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0163306	Sterimol/B1: 2.50017	Sterimol/B2: 2.83928	Sterimol/B3: 3.15697
Sterimol/B4: 7.06376	Sterimol/L: 16.2379

Surface and Volume Properties
Accessible surface: 517.95	Positive charged surface: 346.171	Negative charged surface: 166.655	Volume: 253.875
Hydrophobic surface: 340.469	Hydrophilic surface: 177.481

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00298385
ASINEX-ZINC04045572