MMsINC Database Search


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MMsINC code: MMs01243697

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O=C(CCC#N)c1cccnc1

InChI:

InChI=1/C9H8N2O/c10-5-1-4-9(12)8-3-2-6-11-7-8/h2-3,6-7H,1,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5322 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -0.57286	SlogP: 1.56808	Reactive groups: 0

Topological Properties
Globularity: 0.0210205	Sterimol/B1: 2.37439	Sterimol/B2: 2.37659	Sterimol/B3: 3.07677
Sterimol/B4: 4.05716	Sterimol/L: 12.8142

Surface and Volume Properties
Accessible surface: 356.767	Positive charged surface: 231.684	Negative charged surface: 125.084	Volume: 161.25
Hydrophobic surface: 229.644	Hydrophilic surface: 127.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.