MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC05103417

MMsINC code: MMs02439816

Type: Ionized
Formula: C₇H₄N₂O₂

SMILES:

O=C([O-])c1ccccc1[N+]#N

InChI:

InChI=1/C7H4N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.65322 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.121 g/mol	logS: -1.65535	SlogP: 0.53468	Reactive groups: 0

Topological Properties
Globularity: 2.21213e-08	Sterimol/B1: 2.09718	Sterimol/B2: 2.09746	Sterimol/B3: 3.29999
Sterimol/B4: 5.32632	Sterimol/L: 9.1614

Surface and Volume Properties
Accessible surface: 307.301	Positive charged surface: 118.309	Negative charged surface: 188.992	Volume: 129.75
Hydrophobic surface: 169.695	Hydrophilic surface: 137.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02439815
NCID-ZINC05103417