MMsINC Database Search


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MMsINC code: MMs02131452

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C1NC(NN1c1ccccc1)(CC(C)C)C

InChI:

InChI=1/C13H19N3O/c1-10(2)9-13(3)14-12(17)16(15-13)11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3,(H,14,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9856 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -3.11092	SlogP: 2.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0997296	Sterimol/B1: 2.20677	Sterimol/B2: 3.48655	Sterimol/B3: 4.57938
Sterimol/B4: 5.01528	Sterimol/L: 14.6476

Surface and Volume Properties
Accessible surface: 458.513	Positive charged surface: 287.66	Negative charged surface: 170.853	Volume: 239.5
Hydrophobic surface: 344.235	Hydrophilic surface: 114.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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.