MMsINC Database Search


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MMsINC code: MMs02690868

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(NCc1cccnc1)C1CCCC1

InChI:

InChI=1/C12H16N2O/c15-12(11-5-1-2-6-11)14-9-10-4-3-7-13-8-10/h3-4,7-8,11H,1-2,5-6,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8709 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.61217	SlogP: 2.1544	Reactive groups: 0

Topological Properties
Globularity: 0.0772713	Sterimol/B1: 2.32788	Sterimol/B2: 3.59681	Sterimol/B3: 3.68935
Sterimol/B4: 4.46616	Sterimol/L: 14.1399

Surface and Volume Properties
Accessible surface: 441.401	Positive charged surface: 332.111	Negative charged surface: 109.29	Volume: 211.5
Hydrophobic surface: 383.663	Hydrophilic surface: 57.738

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.