MMsINC Database Search


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MMsINC code: MMs02235726

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)CC[NH2+]CC

InChI:

InChI=1/C10H14N2O2/c1-2-11-8-7-9-3-5-10(6-4-9)12(13)14/h3-6,11H,2,7-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1137 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.2799	SlogP: 0.72057	Reactive groups: 0

Topological Properties
Globularity: 0.0503946	Sterimol/B1: 2.73018	Sterimol/B2: 3.28423	Sterimol/B3: 3.65366
Sterimol/B4: 3.65481	Sterimol/L: 14.9779

Surface and Volume Properties
Accessible surface: 426.164	Positive charged surface: 262.072	Negative charged surface: 164.091	Volume: 198.875
Hydrophobic surface: 286.845	Hydrophilic surface: 139.319

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

search links for this molecule:

Parent related molecule:

MMs02235725
NCID-ZINC01577509