MMsINC Database Search


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MMsINC code: MMs00050437

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O(C(=O)c1cccnc1)CC#C

InChI:

InChI=1/C9H7NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h1,3-5,7H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7286 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.42712	SlogP: 0.871608	Reactive groups: 0

Topological Properties
Globularity: 0.00935491	Sterimol/B1: 2.37339	Sterimol/B2: 2.37672	Sterimol/B3: 2.58328
Sterimol/B4: 4.82027	Sterimol/L: 12.8122

Surface and Volume Properties
Accessible surface: 372.654	Positive charged surface: 208.475	Negative charged surface: 164.18	Volume: 157.75
Hydrophobic surface: 286.135	Hydrophilic surface: 86.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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.