MMsINC Database Search


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MMsINC code: MMs02626237

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O(C)c1ccc(OC)cc1CN(C)c1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6692 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -4.26417	SlogP: 2.1092	Reactive groups: 0

Topological Properties
Globularity: 0.105684	Sterimol/B1: 2.47005	Sterimol/B2: 3.65479	Sterimol/B3: 3.98863
Sterimol/B4: 9.43353	Sterimol/L: 14.9533

Surface and Volume Properties
Accessible surface: 579.88	Positive charged surface: 453.302	Negative charged surface: 120.739	Volume: 318.75
Hydrophobic surface: 353.454	Hydrophilic surface: 226.426

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.