MMsINC Database Search


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MMsINC code: MMs01277029

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

O=C1NC(=Nc2c1ccc(c2)C(O)=O)CNCC

InChI:

InChI=1/C12H13N3O3/c1-2-13-6-10-14-9-5-7(12(17)18)3-4-8(9)11(16)15-10/h3-5,13H,2,6H2,1H3,(H,17,18)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0096 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.255	SlogP: 0.7677	Reactive groups: 0

Topological Properties
Globularity: 0.0143902	Sterimol/B1: 2.37583	Sterimol/B2: 2.40516	Sterimol/B3: 3.03426
Sterimol/B4: 7.44563	Sterimol/L: 14.4156

Surface and Volume Properties
Accessible surface: 474.726	Positive charged surface: 315.374	Negative charged surface: 159.352	Volume: 225.375
Hydrophobic surface: 253.635	Hydrophilic surface: 221.091

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.