MMsINC Database Search


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MMsINC code: MMs02626947

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

ONc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C13H14N2O/c16-15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1,3,5,7,16H,2,4,6,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.801 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.5865	SlogP: 2.91464	Reactive groups: 0

Topological Properties
Globularity: 0.0485099	Sterimol/B1: 2.79888	Sterimol/B2: 3.0121	Sterimol/B3: 4.57751
Sterimol/B4: 5.18937	Sterimol/L: 12.1155

Surface and Volume Properties
Accessible surface: 417.712	Positive charged surface: 275.714	Negative charged surface: 136.744	Volume: 211.125
Hydrophobic surface: 331.585	Hydrophilic surface: 86.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.