MMsINC Database Search


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MMsINC code: MMs02791630

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C=O)c1ccc(cc1)-c1cc(N)ccc1

InChI:

InChI=1/C13H11NO2/c14-12-3-1-2-11(8-12)10-4-6-13(7-5-10)16-9-15/h1-9H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2981 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.77458	SlogP: 2.471	Reactive groups: 0

Topological Properties
Globularity: 0.000153384	Sterimol/B1: 2.10893	Sterimol/B2: 2.14329	Sterimol/B3: 2.51316
Sterimol/B4: 6.04493	Sterimol/L: 14.7545

Surface and Volume Properties
Accessible surface: 422.998	Positive charged surface: 219.382	Negative charged surface: 192.545	Volume: 205.75
Hydrophobic surface: 276.068	Hydrophilic surface: 146.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.