MMsINC Database Search


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MMsINC code: MMs00276124

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)C(C)C)cccc2

InChI:

InChI=1/C17H15N3/c1-11(2)20-15-10-6-3-7-12(15)16-17(20)19-14-9-5-4-8-13(14)18-16/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2055 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -5.04751	SlogP: 4.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0596973	Sterimol/B1: 2.37372	Sterimol/B2: 2.52957	Sterimol/B3: 4.87478
Sterimol/B4: 8.10892	Sterimol/L: 13.8661

Surface and Volume Properties
Accessible surface: 490.56	Positive charged surface: 286.734	Negative charged surface: 197.331	Volume: 265.875
Hydrophobic surface: 412.416	Hydrophilic surface: 78.144

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.