MMsINC Database Search


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MMsINC code: MMs00129196

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

Oc1ccc(NC(=O)c2nccnc2)cc1

InChI:

InChI=1/C11H9N3O2/c15-9-3-1-8(2-4-9)14-11(16)10-7-12-5-6-13-10/h1-7,15H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.627 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -0.62956	SlogP: 1.4345	Reactive groups: 0

Topological Properties
Globularity: 0.0172377	Sterimol/B1: 2.18538	Sterimol/B2: 2.78177	Sterimol/B3: 2.89438
Sterimol/B4: 4.7279	Sterimol/L: 14.7446

Surface and Volume Properties
Accessible surface: 416.094	Positive charged surface: 285.641	Negative charged surface: 130.453	Volume: 195.25
Hydrophobic surface: 289.861	Hydrophilic surface: 126.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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.