MMsINC Database Search


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MMsINC code: MMs02127393

Type: Neutral
Formula: C₉H₇N₃O

SMILES:

O=C(N)\C(=C\c1ncccc1)\C#N

InChI:

InChI=1/C9H7N3O/c10-6-7(9(11)13)5-8-3-1-2-4-12-8/h1-5H,(H2,11,13)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0789 kcal/mol

Physical Properties
Molecular Weight: 173.175 g/mol	logS: -1.42456	SlogP: 0.473884	Reactive groups: 1

Topological Properties
Globularity: 9.48942e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09875	Sterimol/B3: 3.0536
Sterimol/B4: 5.21811	Sterimol/L: 12.0856

Surface and Volume Properties
Accessible surface: 360.15	Positive charged surface: 208.334	Negative charged surface: 151.816	Volume: 164.75
Hydrophobic surface: 194.982	Hydrophilic surface: 165.168

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.