MMsINC Database Search


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MMsINC code: MMs00600837

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CC#N

InChI:

InChI=1/C11H10N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2809 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.13756	SlogP: 2.24255	Reactive groups: 0

Topological Properties
Globularity: 0.0450926	Sterimol/B1: 2.62187	Sterimol/B2: 3.60683	Sterimol/B3: 3.7798
Sterimol/B4: 4.86333	Sterimol/L: 12.3403

Surface and Volume Properties
Accessible surface: 395.672	Positive charged surface: 249.973	Negative charged surface: 140.69	Volume: 185
Hydrophobic surface: 252.208	Hydrophilic surface: 143.464

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.