MMsINC Database Search


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MMsINC code: MMs00364366

Type: Neutral
Formula: C₁₁H₇N₃O₂

SMILES:

O=C1NC(=O)NC(=C1C#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.04013 kcal/mol

Physical Properties
Molecular Weight: 213.196 g/mol	logS: -2.86671	SlogP: 0.760684	Reactive groups: 0

Topological Properties
Globularity: 0.0609259	Sterimol/B1: 2.71083	Sterimol/B2: 2.98045	Sterimol/B3: 3.91339
Sterimol/B4: 5.24743	Sterimol/L: 11.8551

Surface and Volume Properties
Accessible surface: 393.213	Positive charged surface: 198.641	Negative charged surface: 194.572	Volume: 189
Hydrophobic surface: 181.679	Hydrophilic surface: 211.534

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.