MMsINC Database Search


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MMsINC code: MMs02676797

Type: Neutral
Formula: C₉H₃N₃O

SMILES:

Oc1c(cc(cc1C#N)C#N)C#N

InChI:

InChI=1/C9H3N3O/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5381 kcal/mol

Physical Properties
Molecular Weight: 169.143 g/mol	logS: -2.07572	SlogP: 1.00725	Reactive groups: 0

Topological Properties
Globularity: 0.0101216	Sterimol/B1: 2.16813	Sterimol/B2: 2.18515	Sterimol/B3: 4.17657
Sterimol/B4: 6.59448	Sterimol/L: 10.4315

Surface and Volume Properties
Accessible surface: 356.205	Positive charged surface: 161.764	Negative charged surface: 194.441	Volume: 155.25
Hydrophobic surface: 87.4613	Hydrophilic surface: 268.7437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.