MMsINC Database Search


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MMsINC code: MMs00264539

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

Oc1cc(Nc2nc(NCCO)c3c(n2)cccc3)ccc1

InChI:

InChI=1/C16H16N4O2/c21-9-8-17-15-13-6-1-2-7-14(13)19-16(20-15)18-11-4-3-5-12(22)10-11/h1-7,10,21-22H,8-9H2,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9492 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.89971	SlogP: 2.4832	Reactive groups: 0

Topological Properties
Globularity: 0.040135	Sterimol/B1: 2.45493	Sterimol/B2: 2.84151	Sterimol/B3: 3.93675
Sterimol/B4: 8.15931	Sterimol/L: 15.7467

Surface and Volume Properties
Accessible surface: 542.514	Positive charged surface: 358.938	Negative charged surface: 178.386	Volume: 280.5
Hydrophobic surface: 375.979	Hydrophilic surface: 166.535

Pharmacophoric Properties
Hydrogen bond donors: 4	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.