MMsINC Database Search


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MMsINC code: MMs00110208

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O=C(NNC(=O)C)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C11H11N3O2/c1-7(15)13-14-11(16)9-4-2-3-8-5-6-12-10(8)9/h2-6,12H,1H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9761 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.11276	SlogP: 0.9488	Reactive groups: 0

Topological Properties
Globularity: 0.00499336	Sterimol/B1: 2.37372	Sterimol/B2: 2.37639	Sterimol/B3: 4.05408
Sterimol/B4: 5.27811	Sterimol/L: 14.462

Surface and Volume Properties
Accessible surface: 424.26	Positive charged surface: 227.772	Negative charged surface: 190.645	Volume: 203.625
Hydrophobic surface: 279.154	Hydrophilic surface: 145.106

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