MMsINC Database Search


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MMsINC code: MMs01747851

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4C)C(C)C)cccc2

InChI:

InChI=1/C18H17N3/c1-11(2)21-17-12(3)7-6-8-13(17)16-18(21)20-15-10-5-4-9-14(15)19-16/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.057 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.20798	SlogP: 4.72252	Reactive groups: 0

Topological Properties
Globularity: 0.053777	Sterimol/B1: 3.55722	Sterimol/B2: 3.64518	Sterimol/B3: 4.76256
Sterimol/B4: 6.06059	Sterimol/L: 14.1134

Surface and Volume Properties
Accessible surface: 503.018	Positive charged surface: 294.546	Negative charged surface: 203.08	Volume: 281.125
Hydrophobic surface: 431.049	Hydrophilic surface: 71.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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.