MMsINC Database Search


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MMsINC code: MMs01832566

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

o1c2c(ncnc2NCCO)c2cc3CCCCc3nc12

InChI:

InChI=1/C15H16N4O2/c20-6-5-16-14-13-12(17-8-18-14)10-7-9-3-1-2-4-11(9)19-15(10)21-13/h7-8,20H,1-6H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8659 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -4.0489	SlogP: 2.05394	Reactive groups: 0

Topological Properties
Globularity: 0.0191722	Sterimol/B1: 2.95247	Sterimol/B2: 2.98993	Sterimol/B3: 4.08344
Sterimol/B4: 5.56124	Sterimol/L: 16.5875

Surface and Volume Properties
Accessible surface: 520.232	Positive charged surface: 404.147	Negative charged surface: 109.426	Volume: 264.125
Hydrophobic surface: 338.085	Hydrophilic surface: 182.147

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.