MMsINC Database Search


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MMsINC code: MMs00279212

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

Oc1ccc(Nc2nc(NCCO)c3c(n2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1943 kcal/mol

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

Topological Properties
Globularity: 0.0284026	Sterimol/B1: 2.51804	Sterimol/B2: 2.89506	Sterimol/B3: 3.25718
Sterimol/B4: 8.26927	Sterimol/L: 16.2833

Surface and Volume Properties
Accessible surface: 544.259	Positive charged surface: 360.508	Negative charged surface: 178.56	Volume: 279.875
Hydrophobic surface: 375.753	Hydrophilic surface: 168.506

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.