MMsINC Database Search


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MMsINC code: MMs02584478

Type: Neutral
Formula: C₁₁H₁₁N₅O

SMILES:

O=C(N)\C(=N/Nc1ncnc2c1cccc2)\C

InChI:

InChI=1/C11H11N5O/c1-7(10(12)17)15-16-11-8-4-2-3-5-9(8)13-6-14-11/h2-6H,1H3,(H2,12,17)(H,13,14,16)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7676 kcal/mol

Physical Properties
Molecular Weight: 229.243 g/mol	logS: -2.88453	SlogP: 0.9029	Reactive groups: 0

Topological Properties
Globularity: 0.00535914	Sterimol/B1: 2.09754	Sterimol/B2: 2.34286	Sterimol/B3: 2.51198
Sterimol/B4: 7.24544	Sterimol/L: 13.9085

Surface and Volume Properties
Accessible surface: 442.37	Positive charged surface: 273.215	Negative charged surface: 163.837	Volume: 211.125
Hydrophobic surface: 240.931	Hydrophilic surface: 201.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.