MMsINC Database Search


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MMsINC code: MMs03514751

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

Oc1ccc(cc1C)/C(=N/NC(=O)N)/CC

InChI:

InChI=1/C11H15N3O2/c1-3-9(13-14-11(12)16)8-4-5-10(15)7(2)6-8/h4-6,15H,3H2,1-2H3,(H3,12,14,16)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4065 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.02391	SlogP: 1.48302	Reactive groups: 0

Topological Properties
Globularity: 0.109805	Sterimol/B1: 2.24649	Sterimol/B2: 2.5724	Sterimol/B3: 4.32399
Sterimol/B4: 7.8804	Sterimol/L: 12.7183

Surface and Volume Properties
Accessible surface: 445.725	Positive charged surface: 287.199	Negative charged surface: 158.526	Volume: 214.25
Hydrophobic surface: 250.558	Hydrophilic surface: 195.167

Pharmacophoric Properties
Hydrogen bond donors: 3	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.