MMsINC Database Search


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MMsINC code: MMs03430430

Type: Neutral
Formula: C₁₆H₁₈N₆O₂

SMILES:

O(C)c1cc(cc(OC)c1)CNc1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C16H18N6O2/c1-23-11-3-9(4-12(6-11)24-2)7-19-10-5-13-14(17)21-16(18)22-15(13)20-8-10/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.053 kcal/mol

Physical Properties
Molecular Weight: 326.36 g/mol	logS: -4.13322	SlogP: 2.0849	Reactive groups: 0

Topological Properties
Globularity: 0.0766748	Sterimol/B1: 2.49969	Sterimol/B2: 4.35034	Sterimol/B3: 4.42997
Sterimol/B4: 7.08565	Sterimol/L: 17.9483

Surface and Volume Properties
Accessible surface: 587.185	Positive charged surface: 443.246	Negative charged surface: 139.032	Volume: 303
Hydrophobic surface: 340.491	Hydrophilic surface: 246.694

Pharmacophoric Properties
Hydrogen bond donors: 3	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.