MMsINC Database Search


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MMsINC code: MMs03430466

Type: Neutral
Formula: C₁₃H₁₄N₆O₃

SMILES:

O(C)c1cc(cc(OC)c1O)-c1[nH]c2nc(nc(N)c2n1)N

InChI:

InChI=1/C13H14N6O3/c1-21-6-3-5(4-7(22-2)9(6)20)11-16-8-10(14)17-13(15)19-12(8)18-11/h3-4,20H,1-2H3,(H5,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1382 kcal/mol

Physical Properties
Molecular Weight: 302.294 g/mol	logS: -4.25117	SlogP: 0.9071	Reactive groups: 0

Topological Properties
Globularity: 0.00847936	Sterimol/B1: 2.36501	Sterimol/B2: 2.36837	Sterimol/B3: 2.38175
Sterimol/B4: 9.49261	Sterimol/L: 15.1177

Surface and Volume Properties
Accessible surface: 531.102	Positive charged surface: 423.15	Negative charged surface: 107.952	Volume: 264.375
Hydrophobic surface: 252.693	Hydrophilic surface: 278.409

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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.