MMsINC Database Search


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MMsINC code: MMs00445535

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(NCc1ccccc1)CC#N

InChI:

InChI=1/C10H10N2O/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6,8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4476 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.7903	SlogP: 1.48288	Reactive groups: 0

Topological Properties
Globularity: 0.0864299	Sterimol/B1: 2.44788	Sterimol/B2: 3.61745	Sterimol/B3: 3.61838
Sterimol/B4: 3.70364	Sterimol/L: 14.0968

Surface and Volume Properties
Accessible surface: 399.504	Positive charged surface: 234.005	Negative charged surface: 165.499	Volume: 177.625
Hydrophobic surface: 264.36	Hydrophilic surface: 135.144

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.