MMsINC Database Search


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MMsINC code: MMs01737027

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

O(C)c1cc2c3N=CNC(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C12H11N3O3/c1-17-8-3-6-7(4-9(8)18-2)15-11-10(6)13-5-14-12(11)16/h3-5,15H,1-2H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.612 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -2.63131	SlogP: 1.5883	Reactive groups: 0

Topological Properties
Globularity: 0.0120899	Sterimol/B1: 2.13726	Sterimol/B2: 2.37366	Sterimol/B3: 2.38065
Sterimol/B4: 7.39718	Sterimol/L: 13.2407

Surface and Volume Properties
Accessible surface: 449.031	Positive charged surface: 333.879	Negative charged surface: 108.613	Volume: 216.625
Hydrophobic surface: 279.253	Hydrophilic surface: 169.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.