MMsINC Database Search


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MMsINC code: MMs01911403

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC=2NC(=O)C=NN=2)cc1

InChI:

InChI=1/C16H14N4O2/c21-15-10-17-20-16(19-15)18-13-6-8-14(9-7-13)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9936 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -4.11663	SlogP: 2.4155	Reactive groups: 0

Topological Properties
Globularity: 0.0351323	Sterimol/B1: 3.24687	Sterimol/B2: 3.29394	Sterimol/B3: 3.58718
Sterimol/B4: 4.79918	Sterimol/L: 18.8669

Surface and Volume Properties
Accessible surface: 549.019	Positive charged surface: 321.461	Negative charged surface: 227.558	Volume: 275.125
Hydrophobic surface: 373.534	Hydrophilic surface: 175.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.