MMsINC Database Search


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MMsINC code: MMs02142817

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1NCCNC1CC(=O)NC1Cc2c(C1)cccc2

InChI:

InChI=1/C15H19N3O2/c19-14(9-13-15(20)17-6-5-16-13)18-12-7-10-3-1-2-4-11(10)8-12/h1-4,12-13,16H,5-9H2,(H,17,20)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0197 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -1.74662	SlogP: -0.25196	Reactive groups: 0

Topological Properties
Globularity: 0.0584837	Sterimol/B1: 3.39465	Sterimol/B2: 3.68323	Sterimol/B3: 4.44783
Sterimol/B4: 4.47494	Sterimol/L: 17.1553

Surface and Volume Properties
Accessible surface: 524.33	Positive charged surface: 369.579	Negative charged surface: 154.75	Volume: 265.375
Hydrophobic surface: 406.304	Hydrophilic surface: 118.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.