MMsINC Database Search


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MMsINC code: MMs02428634

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/C1CCCC1

InChI:

InChI=1/C13H14N2O/c16-13-12(14-9-5-1-2-6-9)10-7-3-4-8-11(10)15-13/h3-4,7-9H,1-2,5-6H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1217 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -3.09141	SlogP: 2.3704	Reactive groups: 0

Topological Properties
Globularity: 0.0709351	Sterimol/B1: 2.50316	Sterimol/B2: 3.25824	Sterimol/B3: 3.58362
Sterimol/B4: 6.25309	Sterimol/L: 13.4198

Surface and Volume Properties
Accessible surface: 442.729	Positive charged surface: 295.12	Negative charged surface: 147.609	Volume: 213.625
Hydrophobic surface: 364.448	Hydrophilic surface: 78.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.