MMsINC Database Search


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MMsINC code: MMs02635509

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)CC

InChI:

InChI=1/C10H10N2O/c1-2-10(13)12-9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1101 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -2.14703	SlogP: 1.90678	Reactive groups: 0

Topological Properties
Globularity: 0.0278065	Sterimol/B1: 2.55479	Sterimol/B2: 3.07894	Sterimol/B3: 3.12432
Sterimol/B4: 4.60318	Sterimol/L: 14.238

Surface and Volume Properties
Accessible surface: 393.43	Positive charged surface: 233.586	Negative charged surface: 159.844	Volume: 175.625
Hydrophobic surface: 249.343	Hydrophilic surface: 144.087

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.