MMsINC Database Search


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MMsINC code: MMs00760071

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(nc1)NC1CCCc2c1cccc2

InChI:

InChI=1/C15H15N3O2/c19-18(20)12-8-9-15(16-10-12)17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14H,3,5,7H2,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5731 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.69345	SlogP: 3.57477	Reactive groups: 0

Topological Properties
Globularity: 0.0870596	Sterimol/B1: 2.50353	Sterimol/B2: 2.98578	Sterimol/B3: 3.80767
Sterimol/B4: 7.52454	Sterimol/L: 14.2045

Surface and Volume Properties
Accessible surface: 479.233	Positive charged surface: 272.871	Negative charged surface: 206.362	Volume: 251.25
Hydrophobic surface: 358.219	Hydrophilic surface: 121.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.