MMsINC Database Search


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MMsINC code: MMs00849655

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(NC1CCCCC1)c1cccnc1

InChI:

InChI=1/C12H16N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1946 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.74401	SlogP: 2.1441	Reactive groups: 0

Topological Properties
Globularity: 0.0616591	Sterimol/B1: 2.8374	Sterimol/B2: 2.98332	Sterimol/B3: 3.41225
Sterimol/B4: 3.92234	Sterimol/L: 14.2059

Surface and Volume Properties
Accessible surface: 430.534	Positive charged surface: 317.956	Negative charged surface: 112.578	Volume: 209.25
Hydrophobic surface: 380.243	Hydrophilic surface: 50.291

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.