MMsINC Database Search


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MMsINC code: MMs00514668

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C1NC2(NN1c1ccccc1)CCCC2

InChI:

InChI=1/C12H15N3O/c16-11-13-12(8-4-5-9-12)14-15(11)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.744 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.18021	SlogP: 1.9911	Reactive groups: 0

Topological Properties
Globularity: 0.0992054	Sterimol/B1: 3.15958	Sterimol/B2: 3.4832	Sterimol/B3: 3.76605
Sterimol/B4: 4.50581	Sterimol/L: 13.2577

Surface and Volume Properties
Accessible surface: 431.14	Positive charged surface: 278.628	Negative charged surface: 152.512	Volume: 213.625
Hydrophobic surface: 355.487	Hydrophilic surface: 75.653

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.