MMsINC Database Search


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MMsINC code: MMs02358210

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C1NN=C(Nc2ccccc2C)N1c1ccccc1C

InChI:

InChI=1/C16H16N4O/c1-11-7-3-5-9-13(11)17-15-18-19-16(21)20(15)14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H,17,18)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0934 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.05106	SlogP: 3.21614	Reactive groups: 0

Topological Properties
Globularity: 0.1435	Sterimol/B1: 2.18943	Sterimol/B2: 4.09834	Sterimol/B3: 4.38202
Sterimol/B4: 8.15115	Sterimol/L: 13.794

Surface and Volume Properties
Accessible surface: 507.6	Positive charged surface: 282.48	Negative charged surface: 225.12	Volume: 270.5
Hydrophobic surface: 414.089	Hydrophilic surface: 93.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.