MMsINC Database Search


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MMsINC code: MMs00316050

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)NCCO

InChI:

InChI=1/C14H18N4O2/c19-8-5-15-14-16-12-4-2-1-3-11(12)13(17-14)18-6-9-20-10-7-18/h1-4,19H,5-10H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0013 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -2.86023	SlogP: 0.8706	Reactive groups: 0

Topological Properties
Globularity: 0.0928037	Sterimol/B1: 3.13459	Sterimol/B2: 3.46718	Sterimol/B3: 3.68618
Sterimol/B4: 8.19272	Sterimol/L: 13.3809

Surface and Volume Properties
Accessible surface: 519.677	Positive charged surface: 411.699	Negative charged surface: 104.933	Volume: 263.125
Hydrophobic surface: 394.795	Hydrophilic surface: 124.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.