MMsINC Database Search


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MMsINC code: MMs00099250

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1c(NC2CC2)c2c(nc1N1CCCC1)cccc2

InChI:

InChI=1/C15H18N4/c1-2-6-13-12(5-1)14(16-11-7-8-11)18-15(17-13)19-9-3-4-10-19/h1-2,5-6,11H,3-4,7-10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7541 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.87605	SlogP: 2.8043	Reactive groups: 0

Topological Properties
Globularity: 0.0593952	Sterimol/B1: 2.68831	Sterimol/B2: 3.18335	Sterimol/B3: 3.5821
Sterimol/B4: 8.91148	Sterimol/L: 13.0047

Surface and Volume Properties
Accessible surface: 506.42	Positive charged surface: 351.541	Negative charged surface: 149.343	Volume: 260
Hydrophobic surface: 405.471	Hydrophilic surface: 100.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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.