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MMsINC code: MMs03323689

Type: Neutral
Formula: C₁₂H₁₈N₄O

SMILES:

O=C(NN1CCN(CC1)C)c1ccccc1N

InChI:

InChI=1/C12H18N4O/c1-15-6-8-16(9-7-15)14-12(17)10-4-2-3-5-11(10)13/h2-5H,6-9,13H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6972 kcal/mol

Physical Properties
Molecular Weight: 234.303 g/mol	logS: -1.07149	SlogP: 0.161	Reactive groups: 0

Topological Properties
Globularity: 0.0673635	Sterimol/B1: 3.54689	Sterimol/B2: 3.60344	Sterimol/B3: 4.16885
Sterimol/B4: 4.40228	Sterimol/L: 15.0744

Surface and Volume Properties
Accessible surface: 471.697	Positive charged surface: 367.168	Negative charged surface: 104.529	Volume: 234
Hydrophobic surface: 388.929	Hydrophilic surface: 82.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03323690
PUBCHEM-ZINC05611348