MMsINC Database Search


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MMsINC code: MMs02411505

Type: Neutral
Formula: C₁₈H₁₆N₆O₄

SMILES:

O=C1NC(=Nc2ncc(nc12)\C=N\c1ccc(cc1)C(OCC)=O)NC(=O)C

InChI:

InChI=1/C18H16N6O4/c1-3-28-17(27)11-4-6-12(7-5-11)19-8-13-9-20-15-14(22-13)16(26)24-18(23-15)21-10(2)25/h4-9H,3H2,1-2H3,(H2,20,21,23,24,25,26)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4291 kcal/mol

Physical Properties
Molecular Weight: 380.364 g/mol	logS: -3.16184	SlogP: 1.2709	Reactive groups: 0

Topological Properties
Globularity: 0.0106148	Sterimol/B1: 2.53716	Sterimol/B2: 3.25429	Sterimol/B3: 3.5002
Sterimol/B4: 5.99431	Sterimol/L: 23.1563

Surface and Volume Properties
Accessible surface: 668.255	Positive charged surface: 430.667	Negative charged surface: 237.588	Volume: 335.875
Hydrophobic surface: 383.808	Hydrophilic surface: 284.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.