MMsINC Database Search


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MMsINC code: MMs01041236

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O(C)c1ccc(OC)cc1C1N=C(NC(=O)C1)N

InChI:

InChI=1/C12H15N3O3/c1-17-7-3-4-10(18-2)8(5-7)9-6-11(16)15-12(13)14-9/h3-5,9H,6H2,1-2H3,(H3,13,14,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0108 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.09182	SlogP: 0.675	Reactive groups: 0

Topological Properties
Globularity: 0.0782277	Sterimol/B1: 2.53582	Sterimol/B2: 3.11845	Sterimol/B3: 3.2808
Sterimol/B4: 8.69706	Sterimol/L: 12.1652

Surface and Volume Properties
Accessible surface: 470.523	Positive charged surface: 357.571	Negative charged surface: 112.952	Volume: 230.5
Hydrophobic surface: 299.793	Hydrophilic surface: 170.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.