MMsINC Database Search


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MMsINC code: MMs02478049

Type: Neutral
Formula: C₁₃H₁₉N₃O₂

SMILES:

OCC1N(CCC1)C(=O)c1ccc(N)cc1NC

InChI:

InChI=1/C13H19N3O2/c1-15-12-7-9(14)4-5-11(12)13(18)16-6-2-3-10(16)8-17/h4-5,7,10,15,17H,2-3,6,8,14H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1327 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -1.2922	SlogP: 0.9074	Reactive groups: 0

Topological Properties
Globularity: 0.118381	Sterimol/B1: 2.52892	Sterimol/B2: 3.53271	Sterimol/B3: 4.63682
Sterimol/B4: 7.33809	Sterimol/L: 12.5614

Surface and Volume Properties
Accessible surface: 478.155	Positive charged surface: 383.667	Negative charged surface: 94.4879	Volume: 243.625
Hydrophobic surface: 340.437	Hydrophilic surface: 137.718

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.