MMsINC Database Search


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MMsINC code: MMs00480158

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C1Nc2c(NCC1)cccc2

InChI:

InChI=1/C15H15N3O2/c19-18(20)12-7-5-11(6-8-12)13-9-10-16-14-3-1-2-4-15(14)17-13/h1-8,13,16-17H,9-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.842 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.88654	SlogP: 3.6591	Reactive groups: 0

Topological Properties
Globularity: 0.0970783	Sterimol/B1: 3.51589	Sterimol/B2: 3.58719	Sterimol/B3: 3.83819
Sterimol/B4: 6.09891	Sterimol/L: 15.4043

Surface and Volume Properties
Accessible surface: 489.203	Positive charged surface: 276.137	Negative charged surface: 213.066	Volume: 252.75
Hydrophobic surface: 362.737	Hydrophilic surface: 126.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.