MMsINC Database Search


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MMsINC code: MMs03415190

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1N(c2c(Nc3ncccc13)cccc2)CC(=O)N(C)C

InChI:

InChI=1/C16H16N4O2/c1-19(2)14(21)10-20-13-8-4-3-7-12(13)18-15-11(16(20)22)6-5-9-17-15/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.608 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.3434	SlogP: 1.8736	Reactive groups: 0

Topological Properties
Globularity: 0.161047	Sterimol/B1: 2.22821	Sterimol/B2: 3.56485	Sterimol/B3: 5.14672
Sterimol/B4: 7.20848	Sterimol/L: 14.1088

Surface and Volume Properties
Accessible surface: 518.131	Positive charged surface: 366.183	Negative charged surface: 151.948	Volume: 280.125
Hydrophobic surface: 427.495	Hydrophilic surface: 90.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.