MMsINC Database Search


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MMsINC code: MMs02219385

Type: Neutral
Formula: C₁₁H₇N₃O₂

SMILES:

O=C1NC(=O)c2c1c(nc1c2cccc1)N

InChI:

InChI=1/C11H7N3O2/c12-9-8-7(10(15)14-11(8)16)5-3-1-2-4-6(5)13-9/h1-4H,(H2,12,13)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2188 kcal/mol

Physical Properties
Molecular Weight: 213.196 g/mol	logS: -2.6614	SlogP: 0.7006	Reactive groups: 0

Topological Properties
Globularity: 1.26346e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09881	Sterimol/B3: 4.06252
Sterimol/B4: 5.63541	Sterimol/L: 11.6171

Surface and Volume Properties
Accessible surface: 375.506	Positive charged surface: 214.781	Negative charged surface: 155.189	Volume: 183.25
Hydrophobic surface: 166.593	Hydrophilic surface: 208.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.