MMsINC Database Search


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MMsINC code: MMs00939749

Type: Neutral
Formula: C₂₁H₁₉N₅O₃

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2)C(OCC)=O)cc1

InChI:

InChI=1/C21H19N5O3/c1-3-29-21(27)14-4-6-15(7-5-14)25-19-18-12-24-26(20(18)23-13-22-19)16-8-10-17(28-2)11-9-16/h4-13H,3H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.185 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -5.74373	SlogP: 3.7444	Reactive groups: 0

Topological Properties
Globularity: 0.0202352	Sterimol/B1: 2.24767	Sterimol/B2: 2.59379	Sterimol/B3: 3.80524
Sterimol/B4: 7.81208	Sterimol/L: 22.1583

Surface and Volume Properties
Accessible surface: 679.427	Positive charged surface: 467.668	Negative charged surface: 206.397	Volume: 364.125
Hydrophobic surface: 532.856	Hydrophilic surface: 146.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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.