MMsINC Database Search


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MMsINC code: MMs03203502

Type: Neutral
Formula: C₁₅H₂₀N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1COC)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H20N4O3/c1-20-8-11-12(21-2)5-9(6-13(11)22-3)4-10-7-18-15(17)19-14(10)16/h5-7H,4,8H2,1-3H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4319 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -2.66239	SlogP: 1.66177	Reactive groups: 0

Topological Properties
Globularity: 0.107654	Sterimol/B1: 3.39243	Sterimol/B2: 4.44432	Sterimol/B3: 5.74038
Sterimol/B4: 6.09742	Sterimol/L: 15.7353

Surface and Volume Properties
Accessible surface: 560.709	Positive charged surface: 482.488	Negative charged surface: 78.221	Volume: 292.25
Hydrophobic surface: 382.383	Hydrophilic surface: 178.326

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.