MMsINC Database Search


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MMsINC code: MMs03080043

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N2N(CCC1(N)Cc1ccccc1)CCC2C=O

InChI:

InChI=1/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.303 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -1.68449	SlogP: 0.34707	Reactive groups: 1

Topological Properties
Globularity: 0.104049	Sterimol/B1: 2.68467	Sterimol/B2: 3.96289	Sterimol/B3: 4.15801
Sterimol/B4: 6.01721	Sterimol/L: 13.0411

Surface and Volume Properties
Accessible surface: 476.349	Positive charged surface: 327.41	Negative charged surface: 148.939	Volume: 264.125
Hydrophobic surface: 382.335	Hydrophilic surface: 94.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.