MMsINC Database Search


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MMsINC code: MMs02880482

Type: Neutral
Formula: C₁₂H₁₉N₃O

SMILES:

O=C(Nc1c(cccc1C)CC)NN(C)C

InChI:

InChI=1/C12H19N3O/c1-5-10-8-6-7-9(2)11(10)13-12(16)14-15(3)4/h6-8H,5H2,1-4H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1111 kcal/mol

Physical Properties
Molecular Weight: 221.304 g/mol	logS: -2.03722	SlogP: 2.15549	Reactive groups: 0

Topological Properties
Globularity: 0.0949423	Sterimol/B1: 2.47689	Sterimol/B2: 3.02028	Sterimol/B3: 3.62002
Sterimol/B4: 7.95151	Sterimol/L: 12.4423

Surface and Volume Properties
Accessible surface: 452.767	Positive charged surface: 326.592	Negative charged surface: 126.175	Volume: 235.125
Hydrophobic surface: 383.88	Hydrophilic surface: 68.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.