MMsINC Database Search


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MMsINC code: MMs00276563

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

Oc1ccccc1Nc1nc(NCCO)c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O2/c21-10-9-17-15-11-5-1-2-6-12(11)18-16(20-15)19-13-7-3-4-8-14(13)22/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)=61.8359 kcal/mol

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

Topological Properties
Globularity: 0.0360977	Sterimol/B1: 2.92007	Sterimol/B2: 2.94139	Sterimol/B3: 3.28924
Sterimol/B4: 8.34892	Sterimol/L: 15.735

Surface and Volume Properties
Accessible surface: 547.821	Positive charged surface: 361.898	Negative charged surface: 180.515	Volume: 278.5
Hydrophobic surface: 387.324	Hydrophilic surface: 160.497

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.