MMsINC Database Search


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MMsINC code: MMs02702830

Type: Neutral
Formula: C₁₁H₇N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C(\C(=O)N)/C#N

InChI:

InChI=1/C11H7N3O2/c12-5-7(10(13)15)9-6-3-1-2-4-8(6)14-11(9)16/h1-4H,(H2,13,15)(H,14,16)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0746 kcal/mol

Physical Properties
Molecular Weight: 213.196 g/mol	logS: -2.8903	SlogP: 0.401184	Reactive groups: 1

Topological Properties
Globularity: 0.0463409	Sterimol/B1: 2.53903	Sterimol/B2: 2.95521	Sterimol/B3: 3.14511
Sterimol/B4: 6.69075	Sterimol/L: 11.6299

Surface and Volume Properties
Accessible surface: 387.448	Positive charged surface: 200.494	Negative charged surface: 186.954	Volume: 188.5
Hydrophobic surface: 154.511	Hydrophilic surface: 232.937

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.