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MMsINC code: MMs03020277

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

Oc1ccc(cc1CNC(C(O)=O)C)C(N)=N

InChI:

InChI=1/C11H15N3O3/c1-6(11(16)17)14-5-8-4-7(10(12)13)2-3-9(8)15/h2-4,6,14-15H,5H2,1H3,(H3,12,13)(H,16,17)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3771 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -1.53936	SlogP: 0.50537	Reactive groups: 0

Topological Properties
Globularity: 0.065335	Sterimol/B1: 2.53959	Sterimol/B2: 3.81733	Sterimol/B3: 4.33338
Sterimol/B4: 5.05211	Sterimol/L: 14.0162

Surface and Volume Properties
Accessible surface: 460.819	Positive charged surface: 282.959	Negative charged surface: 177.86	Volume: 222.375
Hydrophobic surface: 183.572	Hydrophilic surface: 277.247

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03020278
PUBCHEM-ZINC03606124