MMsINC Database Search


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MMsINC code: MMs00131819

Type: Neutral
Formula: C₁₆H₁₄N₆O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)Cn1nc(nn1)-c1cccnc1)C

InChI:

InChI=1/C16H14N6O3/c1-25-16(24)12-6-2-3-7-13(12)18-14(23)10-22-20-15(19-21-22)11-5-4-8-17-9-11/h2-9H,10H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0194 kcal/mol

Physical Properties
Molecular Weight: 338.327 g/mol	logS: -3.03515	SlogP: 1.4268	Reactive groups: 0

Topological Properties
Globularity: 0.0714379	Sterimol/B1: 2.07769	Sterimol/B2: 3.32871	Sterimol/B3: 4.78821
Sterimol/B4: 8.56823	Sterimol/L: 17.5428

Surface and Volume Properties
Accessible surface: 595.92	Positive charged surface: 392.202	Negative charged surface: 203.719	Volume: 301.5
Hydrophobic surface: 454.582	Hydrophilic surface: 141.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.