MMsINC Database Search


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MMsINC code: MMs02534026

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

Oc1[nH]c2c(cccc2)c1C1=NCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2393 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.45807	SlogP: 2.8465	Reactive groups: 0

Topological Properties
Globularity: 0.101679	Sterimol/B1: 2.54911	Sterimol/B2: 3.50186	Sterimol/B3: 3.54572
Sterimol/B4: 6.89855	Sterimol/L: 12.8457

Surface and Volume Properties
Accessible surface: 435.801	Positive charged surface: 284.661	Negative charged surface: 146.424	Volume: 213.875
Hydrophobic surface: 355.267	Hydrophilic surface: 80.534

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.