MMsINC Database Search


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MMsINC code: MMs01751445

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

[nH]1c2c(ncnc2N2CCCC2)c2c1cc(cc2)C

InChI:

InChI=1/C15H16N4/c1-10-4-5-11-12(8-10)18-14-13(11)16-9-17-15(14)19-6-2-3-7-19/h4-5,8-9,18H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2134 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -3.65809	SlogP: 3.01972	Reactive groups: 0

Topological Properties
Globularity: 0.0299331	Sterimol/B1: 2.62056	Sterimol/B2: 2.96312	Sterimol/B3: 3.17223
Sterimol/B4: 6.90316	Sterimol/L: 14.8944

Surface and Volume Properties
Accessible surface: 482.125	Positive charged surface: 340.849	Negative charged surface: 136.263	Volume: 249.875
Hydrophobic surface: 386.098	Hydrophilic surface: 96.027

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.