MMsINC Database Search


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MMsINC code: MMs00563337

Type: Neutral
Formula: C₁₈H₁₉N₅O₃

SMILES:

O(C)c1c(ccc(OC)c1OC)C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C18H19N5O3/c1-24-13-9-8-10(14(25-2)15(13)26-3)16-21-17(19)22-18-20-11-6-4-5-7-12(11)23(16)18/h4-9,16H,1-3H3,(H3,19,20,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5612 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -4.49301	SlogP: 2.4447	Reactive groups: 0

Topological Properties
Globularity: 0.300027	Sterimol/B1: 2.14622	Sterimol/B2: 2.40053	Sterimol/B3: 7.18673
Sterimol/B4: 9.36227	Sterimol/L: 14.3695

Surface and Volume Properties
Accessible surface: 592.046	Positive charged surface: 447.607	Negative charged surface: 144.438	Volume: 324.25
Hydrophobic surface: 430.378	Hydrophilic surface: 161.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.