MMsINC Database Search


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MMsINC code: MMs00020878

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C(=O)c1cccnc1)Cc1ccccc1

InChI:

InChI=1/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4665 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.27637	SlogP: 2.705	Reactive groups: 0

Topological Properties
Globularity: 0.0759098	Sterimol/B1: 2.92749	Sterimol/B2: 3.61705	Sterimol/B3: 3.6204
Sterimol/B4: 4.89952	Sterimol/L: 14.4396

Surface and Volume Properties
Accessible surface: 444.662	Positive charged surface: 276.27	Negative charged surface: 168.392	Volume: 209.375
Hydrophobic surface: 385.525	Hydrophilic surface: 59.137

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.