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ACROSORGANICS-ZINC00152270

MMsINC code: MMs00004561

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([O-])Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8669 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -0.41806	SlogP: -0.62603	Reactive groups: 0

Topological Properties
Globularity: 0.102308	Sterimol/B1: 2.79434	Sterimol/B2: 2.99418	Sterimol/B3: 3.10498
Sterimol/B4: 4.41191	Sterimol/L: 9.6006

Surface and Volume Properties
Accessible surface: 301.468	Positive charged surface: 170.576	Negative charged surface: 130.892	Volume: 127.25
Hydrophobic surface: 195.236	Hydrophilic surface: 106.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00004560
ACROSORGANICS-ZINC00152270