MMsINC Database Search


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MMsINC code: MMs03083373

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NC2CCCCC2)cc1

InChI:

InChI=1/C15H17N3O2/c19-18(20)14-9-8-13(15-12(14)7-4-10-16-15)17-11-5-2-1-3-6-11/h4,7-11,17H,1-3,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0009 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.03125	SlogP: 3.8876	Reactive groups: 0

Topological Properties
Globularity: 0.0597004	Sterimol/B1: 3.16273	Sterimol/B2: 3.26804	Sterimol/B3: 3.55253
Sterimol/B4: 6.98939	Sterimol/L: 14.0816

Surface and Volume Properties
Accessible surface: 489.999	Positive charged surface: 309.74	Negative charged surface: 175.134	Volume: 256.875
Hydrophobic surface: 387.47	Hydrophilic surface: 102.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.