MMsINC Database Search


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MMsINC code: MMs02016434

Type: Neutral
Formula: C₁₄H₁₄N₆O

SMILES:

O(CC)c1ccccc1\C=N\Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C14H14N6O/c1-2-21-11-6-4-3-5-10(11)7-19-20-14-12-13(16-8-15-12)17-9-18-14/h3-9H,2H2,1H3,(H2,15,16,17,18,20)/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2278 kcal/mol

Physical Properties
Molecular Weight: 282.307 g/mol	logS: -3.78282	SlogP: 2.1976	Reactive groups: 0

Topological Properties
Globularity: 0.0068229	Sterimol/B1: 2.37713	Sterimol/B2: 2.37922	Sterimol/B3: 2.52443
Sterimol/B4: 8.09703	Sterimol/L: 15.5974

Surface and Volume Properties
Accessible surface: 502.464	Positive charged surface: 376.219	Negative charged surface: 126.245	Volume: 266.625
Hydrophobic surface: 336.268	Hydrophilic surface: 166.196

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.