MMsINC Database Search


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MMsINC code: MMs02227421

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

Oc1ccccc1C(=O)c1nc(ncc1)N

InChI:

InChI=1/C11H9N3O2/c12-11-13-6-5-8(14-11)10(16)7-3-1-2-4-9(7)15/h1-6,15H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3325 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -2.47414	SlogP: 0.9954	Reactive groups: 0

Topological Properties
Globularity: 0.00435054	Sterimol/B1: 2.17647	Sterimol/B2: 2.18284	Sterimol/B3: 2.55178
Sterimol/B4: 6.10596	Sterimol/L: 12.1162

Surface and Volume Properties
Accessible surface: 401.601	Positive charged surface: 254.649	Negative charged surface: 146.951	Volume: 194.5
Hydrophobic surface: 227.106	Hydrophilic surface: 174.495

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.