MMsINC Database Search


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MMsINC code: MMs03266596

Type: Neutral
Formula: C₈H₇N₃O₂

SMILES:

OC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.3664 kcal/mol

Physical Properties
Molecular Weight: 177.163 g/mol	logS: -2.2729	SlogP: 1.6528	Reactive groups: 0

Topological Properties
Globularity: 9.91965e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 3.03084
Sterimol/B4: 4.80746	Sterimol/L: 12.502

Surface and Volume Properties
Accessible surface: 357.802	Positive charged surface: 205.685	Negative charged surface: 152.116	Volume: 154
Hydrophobic surface: 176.173	Hydrophilic surface: 181.629

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.