MMsINC Database Search


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MMsINC code: MMs00050139

Type: Neutral
Formula: C₆H₄N₂O

SMILES:

Oc1ncccc1C#N

InChI:

InChI=1/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1403 kcal/mol

Physical Properties
Molecular Weight: 120.111 g/mol	logS: -0.42698	SlogP: 0.658884	Reactive groups: 0

Topological Properties
Globularity: 0.0125192	Sterimol/B1: 2.097	Sterimol/B2: 2.30533	Sterimol/B3: 3.20832
Sterimol/B4: 4.0702	Sterimol/L: 9.12431

Surface and Volume Properties
Accessible surface: 283.894	Positive charged surface: 162.767	Negative charged surface: 121.126	Volume: 112.75
Hydrophobic surface: 132.224	Hydrophilic surface: 151.67

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.