MMsINC Database Search


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MMsINC code: MMs00116907

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(NC1CCCC1)c1cccnc1

InChI:

InChI=1/C11H14N2O/c14-11(9-4-3-7-12-8-9)13-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5711 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.22879	SlogP: 1.754	Reactive groups: 0

Topological Properties
Globularity: 0.0802944	Sterimol/B1: 3.29211	Sterimol/B2: 3.31988	Sterimol/B3: 3.67995
Sterimol/B4: 3.97813	Sterimol/L: 13.0685

Surface and Volume Properties
Accessible surface: 408.463	Positive charged surface: 294.201	Negative charged surface: 114.262	Volume: 195.375
Hydrophobic surface: 360.246	Hydrophilic surface: 48.217

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.