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ACROSORGANICS-ZINC00152270

MMsINC code: MMs00004560

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

OC(=O)Cc1cccnc1

InChI:

InChI=1/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5883 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -0.15761	SlogP: 0.70867	Reactive groups: 0

Topological Properties
Globularity: 0.115381	Sterimol/B1: 2.59069	Sterimol/B2: 3.02214	Sterimol/B3: 3.17497
Sterimol/B4: 4.62803	Sterimol/L: 10.5808

Surface and Volume Properties
Accessible surface: 310.599	Positive charged surface: 212.525	Negative charged surface: 98.0748	Volume: 130.5
Hydrophobic surface: 200.047	Hydrophilic surface: 110.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00004561
ACROSORGANICS-ZINC00152270