MMsINC Database Search


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MMsINC code: MMs00020033

Type: Neutral
Formula: C₈H₇N₃O₂

SMILES:

O=C1NC(=O)NN1c1ccccc1

InChI:

InChI=1/C8H7N3O2/c12-7-9-8(13)11(10-7)6-4-2-1-3-5-6/h1-5H,(H2,9,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9968 kcal/mol

Physical Properties
Molecular Weight: 177.163 g/mol	logS: -1.81149	SlogP: 0.8408	Reactive groups: 0

Topological Properties
Globularity: 1.13835e-06	Sterimol/B1: 2.09708	Sterimol/B2: 2.09932	Sterimol/B3: 3.61581
Sterimol/B4: 4.04153	Sterimol/L: 11.5976

Surface and Volume Properties
Accessible surface: 343.142	Positive charged surface: 178.913	Negative charged surface: 164.23	Volume: 155.75
Hydrophobic surface: 183.806	Hydrophilic surface: 159.336

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