MMsINC Database Search


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MMsINC code: MMs02177334

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(NC(C#N)c1ccccc1)C

InChI:

InChI=1/C10H10N2O/c1-8(13)12-10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4497 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.91574	SlogP: 1.48288	Reactive groups: 0

Topological Properties
Globularity: 0.118001	Sterimol/B1: 2.3008	Sterimol/B2: 3.13503	Sterimol/B3: 4.64063
Sterimol/B4: 5.17815	Sterimol/L: 12.081

Surface and Volume Properties
Accessible surface: 387.226	Positive charged surface: 202.048	Negative charged surface: 185.178	Volume: 177.875
Hydrophobic surface: 275.46	Hydrophilic surface: 111.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.