MMsINC Database Search


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MMsINC code: MMs00998969

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccc(cc1)C(=O)N)C(=CC=C2)C

InChI:

InChI=1/C20H17N5O3/c1-11-4-3-9-25-17(11)23-18-14(20(25)28)10-15(24(18)2)19(27)22-13-7-5-12(6-8-13)16(21)26/h3-10H,1-2H3,(H2,21,26)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0466 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -4.05316	SlogP: 2.6949	Reactive groups: 0

Topological Properties
Globularity: 0.0113652	Sterimol/B1: 2.32126	Sterimol/B2: 2.46004	Sterimol/B3: 3.11526
Sterimol/B4: 6.9135	Sterimol/L: 20.0488

Surface and Volume Properties
Accessible surface: 623.38	Positive charged surface: 360.408	Negative charged surface: 262.971	Volume: 338.875
Hydrophobic surface: 430.624	Hydrophilic surface: 192.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.