MMsINC Database Search


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MMsINC code: MMs01049811

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O(C)c1c(cccc1OC)C1N=C(NC(=O)C1)N

InChI:

InChI=1/C12H15N3O3/c1-17-9-5-3-4-7(11(9)18-2)8-6-10(16)15-12(13)14-8/h3-5,8H,6H2,1-2H3,(H3,13,14,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2229 kcal/mol

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

Topological Properties
Globularity: 0.104193	Sterimol/B1: 3.56711	Sterimol/B2: 3.64516	Sterimol/B3: 4.77666
Sterimol/B4: 5.12294	Sterimol/L: 13.7489

Surface and Volume Properties
Accessible surface: 463.137	Positive charged surface: 345.721	Negative charged surface: 117.416	Volume: 232.25
Hydrophobic surface: 295.466	Hydrophilic surface: 167.671

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.