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MMsINC code: MMs01633698

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C15H19N3O3/c16-15(19)12-6-7-13(14(10-12)18(20)21)17-9-8-11-4-2-1-3-5-11/h4,6-7,10,17H,1-3,5,8-9H2,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0701 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -4.19104	SlogP: 2.9961	Reactive groups: 0

Topological Properties
Globularity: 0.0508294	Sterimol/B1: 3.12422	Sterimol/B2: 3.39013	Sterimol/B3: 3.5227
Sterimol/B4: 6.72138	Sterimol/L: 16.2928

Surface and Volume Properties
Accessible surface: 533.148	Positive charged surface: 325.718	Negative charged surface: 207.43	Volume: 274.875
Hydrophobic surface: 332.797	Hydrophilic surface: 200.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.