MMsINC Database Search


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MMsINC code: MMs00047931

Type: Neutral
Formula: C₁₁H₈N₄O

SMILES:

[O-][n+]1cc(nc(C#N)c1N)-c1ccccc1

InChI:

InChI=1/C11H8N4O/c12-6-9-11(13)15(16)7-10(14-9)8-4-2-1-3-5-8/h1-5,7H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7733 kcal/mol

Physical Properties
Molecular Weight: 212.212 g/mol	logS: -2.13306	SlogP: 0.835884	Reactive groups: 0

Topological Properties
Globularity: 2.34983e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09823	Sterimol/B3: 4.64437
Sterimol/B4: 4.88732	Sterimol/L: 12.8172

Surface and Volume Properties
Accessible surface: 407.302	Positive charged surface: 192.055	Negative charged surface: 209.711	Volume: 195.75
Hydrophobic surface: 224.972	Hydrophilic surface: 182.33

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.