MMsINC Database Search


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MMsINC code: MMs02235725

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CCNCC

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6806 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -2.30429	SlogP: 1.74677	Reactive groups: 0

Topological Properties
Globularity: 0.0569802	Sterimol/B1: 2.65326	Sterimol/B2: 3.49937	Sterimol/B3: 3.54662
Sterimol/B4: 3.70528	Sterimol/L: 14.7337

Surface and Volume Properties
Accessible surface: 424.068	Positive charged surface: 248.879	Negative charged surface: 175.188	Volume: 194.625
Hydrophobic surface: 300.2	Hydrophilic surface: 123.868

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02235726
NCID-ZINC01577509