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ACROSORGANICS-ZINC02585537

MMsINC code: MMs00014921

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])c1c(ccnc1N)C

InChI:

InChI=1/C7H8N2O2/c1-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4129 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.145 g/mol	logS: -0.86265	SlogP: -0.66428	Reactive groups: 0

Topological Properties
Globularity: 0.024327	Sterimol/B1: 2.38455	Sterimol/B2: 2.38517	Sterimol/B3: 3.78773
Sterimol/B4: 5.64165	Sterimol/L: 9.38782

Surface and Volume Properties
Accessible surface: 311.78	Positive charged surface: 188.798	Negative charged surface: 122.982	Volume: 135.625
Hydrophobic surface: 162.378	Hydrophilic surface: 149.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00014920
ACROSORGANICS-ZINC02585537