MMsINC Database Search


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MMsINC code: MMs00858666

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)-c2ccc(OC)cc2)ccc1OC

InChI:

InChI=1/C20H19N5O3/c1-26-15-7-5-14(6-8-15)25-20-16(11-23-25)19(21-12-22-20)24-13-4-9-17(27-2)18(10-13)28-3/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)=135.807 kcal/mol

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

Topological Properties
Globularity: 0.0143731	Sterimol/B1: 2.75686	Sterimol/B2: 3.37144	Sterimol/B3: 3.40639
Sterimol/B4: 6.06786	Sterimol/L: 20.2752

Surface and Volume Properties
Accessible surface: 654.988	Positive charged surface: 495.506	Negative charged surface: 154.346	Volume: 351.5
Hydrophobic surface: 552.125	Hydrophilic surface: 102.863

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.