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MMsINC code: MMs01915499

Type: Neutral
Formula: C₁₆H₁₆N₆O

SMILES:

O=C(N\N=C\c1cn[nH]c1-c1ccccc1)Cn1nccc1C

InChI:

InChI=1/C16H16N6O/c1-12-7-8-19-22(12)11-15(23)20-17-9-14-10-18-21-16(14)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,21)(H,20,23)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5449 kcal/mol

Physical Properties
Molecular Weight: 308.345 g/mol	logS: -3.03925	SlogP: 1.99832	Reactive groups: 0

Topological Properties
Globularity: 0.0861668	Sterimol/B1: 2.01378	Sterimol/B2: 4.09411	Sterimol/B3: 5.54236
Sterimol/B4: 6.25604	Sterimol/L: 14.8991

Surface and Volume Properties
Accessible surface: 546.219	Positive charged surface: 368.281	Negative charged surface: 177.938	Volume: 295.5
Hydrophobic surface: 412.984	Hydrophilic surface: 133.235

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.