MMsINC Database Search


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MMsINC code: MMs01941817

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O(c1ccc(cc1)C(OC)=O)c1ncnc(-n2ncc(C(=O)C)c2C)c1

InChI:

InChI=1/C18H16N4O4/c1-11-15(12(2)23)9-21-22(11)16-8-17(20-10-19-16)26-14-6-4-13(5-7-14)18(24)25-3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3128 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -3.85427	SlogP: 2.75222	Reactive groups: 0

Topological Properties
Globularity: 0.0239534	Sterimol/B1: 1.969	Sterimol/B2: 2.93444	Sterimol/B3: 3.92475
Sterimol/B4: 5.94197	Sterimol/L: 20.9162

Surface and Volume Properties
Accessible surface: 621.198	Positive charged surface: 410.438	Negative charged surface: 210.76	Volume: 323.25
Hydrophobic surface: 476.196	Hydrophilic surface: 145.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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.