MMsINC Database Search


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MMsINC code: MMs01655399

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(C(C)C)C

InChI:

InChI=1/C15H19N3O2/c1-10(2)11(3)17-14(19)8-18-9-16-13-7-5-4-6-12(13)15(18)20/h4-7,9-11H,8H2,1-3H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7556 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.21227	SlogP: 1.9629	Reactive groups: 0

Topological Properties
Globularity: 0.0665659	Sterimol/B1: 2.35522	Sterimol/B2: 3.75724	Sterimol/B3: 4.37139
Sterimol/B4: 4.78027	Sterimol/L: 16.4012

Surface and Volume Properties
Accessible surface: 525.01	Positive charged surface: 341.735	Negative charged surface: 183.274	Volume: 271.5
Hydrophobic surface: 364.639	Hydrophilic surface: 160.371

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.