MMsINC Database Search


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MMsINC code: MMs03288891

Type: Neutral
Formula: C₁₈H₂₀N₆O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)C1c2c(nc(nc2N)N)NC(C)=C1C#N

InChI:

InChI=1/C18H20N6O3/c1-8-10(7-19)13(14-16(20)23-18(21)24-17(14)22-8)9-5-11(25-2)15(27-4)12(6-9)26-3/h5-6,13H,1-4H3,(H5,20,21,22,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8214 kcal/mol

Physical Properties
Molecular Weight: 368.397 g/mol	logS: -3.69338	SlogP: 2.02178	Reactive groups: 0

Topological Properties
Globularity: 0.350314	Sterimol/B1: 2.25305	Sterimol/B2: 3.66138	Sterimol/B3: 7.03207
Sterimol/B4: 8.14087	Sterimol/L: 14.0988

Surface and Volume Properties
Accessible surface: 604.921	Positive charged surface: 464.965	Negative charged surface: 139.956	Volume: 340.375
Hydrophobic surface: 344.138	Hydrophilic surface: 260.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.