MMsINC Database Search


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MMsINC code: MMs01725545

Type: Neutral
Formula: C₁₂H₁₉N₃O

SMILES:

O=C(NC(C)C)c1ccc(cc1)CNNC

InChI:

InChI=1/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1563 kcal/mol

Physical Properties
Molecular Weight: 221.304 g/mol	logS: -1.44165	SlogP: 1.3152	Reactive groups: 1

Topological Properties
Globularity: 0.0461493	Sterimol/B1: 2.87178	Sterimol/B2: 3.3051	Sterimol/B3: 3.73868
Sterimol/B4: 4.35737	Sterimol/L: 16.5537

Surface and Volume Properties
Accessible surface: 493.22	Positive charged surface: 356.056	Negative charged surface: 137.164	Volume: 235.75
Hydrophobic surface: 365.264	Hydrophilic surface: 127.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.