MMsINC Database Search


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MMsINC code: MMs00874379

Type: Neutral
Formula: C₂₀H₂₀N₆O₂

SMILES:

O1c2cc(ccc2OC1)CN1CNC(=NC1)Nc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C20H20N6O2/c1-13-15-4-2-3-5-16(15)24-20(23-13)25-19-21-10-26(11-22-19)9-14-6-7-17-18(8-14)28-12-27-17/h2-8H,9-12H2,1H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7137 kcal/mol

Physical Properties
Molecular Weight: 376.42 g/mol	logS: -4.36836	SlogP: 2.72162	Reactive groups: 0

Topological Properties
Globularity: 0.0477411	Sterimol/B1: 3.35513	Sterimol/B2: 4.08383	Sterimol/B3: 5.09506
Sterimol/B4: 6.64538	Sterimol/L: 16.5404

Surface and Volume Properties
Accessible surface: 635.405	Positive charged surface: 443.697	Negative charged surface: 186.398	Volume: 349.75
Hydrophobic surface: 459.962	Hydrophilic surface: 175.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.