MMsINC Database Search


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MMsINC code: MMs02668408

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(Nc1cccnc1)C1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9605 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.66813	SlogP: 2.2103	Reactive groups: 0

Topological Properties
Globularity: 0.0498791	Sterimol/B1: 2.46058	Sterimol/B2: 2.84931	Sterimol/B3: 3.28921
Sterimol/B4: 4.98082	Sterimol/L: 13.3553

Surface and Volume Properties
Accessible surface: 407.559	Positive charged surface: 308.853	Negative charged surface: 98.7061	Volume: 193.875
Hydrophobic surface: 357.576	Hydrophilic surface: 49.983

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.