MMsINC Database Search


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MMsINC code: MMs00830162

Type: Neutral
Formula: C₁₄H₁₈N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7696 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -2.59657	SlogP: 1.25757	Reactive groups: 0

Topological Properties
Globularity: 0.109279	Sterimol/B1: 2.3231	Sterimol/B2: 3.47093	Sterimol/B3: 3.9728
Sterimol/B4: 9.51833	Sterimol/L: 14.6229

Surface and Volume Properties
Accessible surface: 524.59	Positive charged surface: 442.283	Negative charged surface: 82.3076	Volume: 272.375
Hydrophobic surface: 344.557	Hydrophilic surface: 180.033

Pharmacophoric Properties
Hydrogen bond donors: 2	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.