MMsINC Database Search


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MMsINC code: MMs03407596

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCC)ccc1

InChI:

InChI=1/C16H15N3O2/c1-2-10-17-16-11-6-3-4-7-12(11)18-13-8-5-9-14(15(13)16)19(20)21/h3-9H,2,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.606 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.93577	SlogP: 4.1181	Reactive groups: 0

Topological Properties
Globularity: 0.084193	Sterimol/B1: 2.256	Sterimol/B2: 4.62791	Sterimol/B3: 5.64327
Sterimol/B4: 6.42269	Sterimol/L: 12.3949

Surface and Volume Properties
Accessible surface: 477.413	Positive charged surface: 265.701	Negative charged surface: 203.958	Volume: 264
Hydrophobic surface: 361.815	Hydrophilic surface: 115.598

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.