MMsINC Database Search


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MMsINC code: MMs00157415

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

O(C)c1c(OC)cc(Nc2ncnc3n(ncc23)-c2ccccc2)cc1OC

InChI:

InChI=1/C20H19N5O3/c1-26-16-9-13(10-17(27-2)18(16)28-3)24-19-15-11-23-25(20(15)22-12-21-19)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.923 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -5.13555	SlogP: 3.5849	Reactive groups: 0

Topological Properties
Globularity: 0.0400374	Sterimol/B1: 2.02208	Sterimol/B2: 2.78944	Sterimol/B3: 4.3543
Sterimol/B4: 9.09501	Sterimol/L: 19.427

Surface and Volume Properties
Accessible surface: 642.938	Positive charged surface: 482.788	Negative charged surface: 154.73	Volume: 352.25
Hydrophobic surface: 553.028	Hydrophilic surface: 89.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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.