MMsINC Database Search


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MMsINC code: MMs01251132

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(NCC#N)c1ccc(cc1)C

InChI:

InChI=1/C10H10N2O/c1-8-2-4-9(5-3-8)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)=31.3545 kcal/mol

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

Topological Properties
Globularity: 0.0144586	Sterimol/B1: 2.37752	Sterimol/B2: 2.51211	Sterimol/B3: 3.36657
Sterimol/B4: 4.55217	Sterimol/L: 13.3722

Surface and Volume Properties
Accessible surface: 390.678	Positive charged surface: 219.378	Negative charged surface: 171.3	Volume: 176.5
Hydrophobic surface: 254.422	Hydrophilic surface: 136.256

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.