MMsINC Database Search


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MMsINC code: MMs03107226

Type: Neutral
Formula: C₁₇H₂₀N₄O₅

SMILES:

O=C1N=C(Nc2c1cccc2)CCC(OCC(=O)NC(=O)NC(C)C)=O

InChI:

InChI=1/C17H20N4O5/c1-10(2)18-17(25)21-14(22)9-26-15(23)8-7-13-19-12-6-4-3-5-11(12)16(24)20-13/h3-6,10H,7-9H2,1-2H3,(H,19,20,24)(H2,18,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.507 kcal/mol

Physical Properties
Molecular Weight: 360.37 g/mol	logS: -3.41898	SlogP: 1.2084	Reactive groups: 1

Topological Properties
Globularity: 0.0103644	Sterimol/B1: 2.46588	Sterimol/B2: 3.5701	Sterimol/B3: 4.08423
Sterimol/B4: 4.90421	Sterimol/L: 22.8071

Surface and Volume Properties
Accessible surface: 659.042	Positive charged surface: 430.152	Negative charged surface: 228.891	Volume: 327.25
Hydrophobic surface: 395.963	Hydrophilic surface: 263.079

Pharmacophoric Properties
Hydrogen bond donors: 3	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.