MMsINC Database Search


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MMsINC code: MMs00192151

Type: Neutral
Formula: C₈H₈N₂O

SMILES:

Oc1cnc(cc1C#N)CC

InChI:

InChI=1/C8H8N2O/c1-2-7-3-6(4-9)8(11)5-10-7/h3,5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3002 kcal/mol

Physical Properties
Molecular Weight: 148.165 g/mol	logS: -0.63088	SlogP: 1.22125	Reactive groups: 0

Topological Properties
Globularity: 0.0600541	Sterimol/B1: 2.4843	Sterimol/B2: 3.52336	Sterimol/B3: 3.93294
Sterimol/B4: 4.61298	Sterimol/L: 10.9118

Surface and Volume Properties
Accessible surface: 338.288	Positive charged surface: 222.731	Negative charged surface: 115.557	Volume: 147.125
Hydrophobic surface: 189.135	Hydrophilic surface: 149.153

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.