MMsINC Database Search


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MMsINC code: MMs02286571

Type: Neutral
Formula: C₁₂H₁₉N₃O

SMILES:

OCC1(CCCC1)CNc1ncccc1N

InChI:

InChI=1/C12H19N3O/c13-10-4-3-7-14-11(10)15-8-12(9-16)5-1-2-6-12/h3-4,7,16H,1-2,5-6,8-9,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5018 kcal/mol

Physical Properties
Molecular Weight: 221.304 g/mol	logS: -1.28651	SlogP: 1.6284	Reactive groups: 0

Topological Properties
Globularity: 0.17084	Sterimol/B1: 3.23843	Sterimol/B2: 4.2282	Sterimol/B3: 4.30761
Sterimol/B4: 5.00991	Sterimol/L: 12.8885

Surface and Volume Properties
Accessible surface: 453.439	Positive charged surface: 355.258	Negative charged surface: 98.1805	Volume: 227.375
Hydrophobic surface: 342.853	Hydrophilic surface: 110.586

Pharmacophoric Properties
Hydrogen bond donors: 3	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.