MMsINC Database Search


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MMsINC code: MMs01706667

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(CCC)C)C

InChI:

InChI=1/C15H19N3O2/c1-4-7-10(2)16-14(19)13-11-8-5-6-9-12(11)15(20)18(3)17-13/h5-6,8-10H,4,7H2,1-3H3,(H,16,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.746 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.62944	SlogP: 1.7811	Reactive groups: 0

Topological Properties
Globularity: 0.100822	Sterimol/B1: 2.49793	Sterimol/B2: 4.44796	Sterimol/B3: 5.5924
Sterimol/B4: 6.09278	Sterimol/L: 14.6949

Surface and Volume Properties
Accessible surface: 522.942	Positive charged surface: 364.056	Negative charged surface: 158.886	Volume: 272.125
Hydrophobic surface: 403.989	Hydrophilic surface: 118.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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.