MMsINC Database Search


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MMsINC code: MMs00375624

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CNC1CCCCC1

InChI:

InChI=1/C14H19N3O3/c18-14(10-15-11-5-2-1-3-6-11)16-12-7-4-8-13(9-12)17(19)20/h4,7-9,11,15H,1-3,5-6,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.117 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -3.61528	SlogP: 2.4556	Reactive groups: 0

Topological Properties
Globularity: 0.0464358	Sterimol/B1: 2.55846	Sterimol/B2: 3.59905	Sterimol/B3: 3.99919
Sterimol/B4: 6.06112	Sterimol/L: 17.9058

Surface and Volume Properties
Accessible surface: 525.619	Positive charged surface: 326.919	Negative charged surface: 198.7	Volume: 262.25
Hydrophobic surface: 384.769	Hydrophilic surface: 140.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00375625
ASINEX-ZINC04832597