MMsINC Database Search


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MMsINC code: MMs03452038

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O(Cc1ccccc1)c1ccc(nc1)CC(=O)c1[nH]ncn1

InChI:

InChI=1/C16H14N4O2/c21-15(16-18-11-19-20-16)8-13-6-7-14(9-17-13)22-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4319 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -2.66254	SlogP: 2.47047	Reactive groups: 0

Topological Properties
Globularity: 0.033351	Sterimol/B1: 3.14954	Sterimol/B2: 3.35496	Sterimol/B3: 3.60945
Sterimol/B4: 4.15475	Sterimol/L: 19.5258

Surface and Volume Properties
Accessible surface: 558.278	Positive charged surface: 353.962	Negative charged surface: 204.315	Volume: 275.875
Hydrophobic surface: 399.557	Hydrophilic surface: 158.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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.