MMsINC Database Search


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MMsINC code: MMs01109142

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(NCC#N)c1ccccc1C

InChI:

InChI=1/C10H10N2O/c1-8-4-2-3-5-9(8)10(13)12-7-6-11/h2-5H,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4556 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.3823	SlogP: 1.2484	Reactive groups: 0

Topological Properties
Globularity: 0.0209687	Sterimol/B1: 1.969	Sterimol/B2: 2.28375	Sterimol/B3: 2.50423
Sterimol/B4: 6.83024	Sterimol/L: 12.5134

Surface and Volume Properties
Accessible surface: 380.264	Positive charged surface: 220.854	Negative charged surface: 159.409	Volume: 175.125
Hydrophobic surface: 255.413	Hydrophilic surface: 124.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.