MMsINC Database Search


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MMsINC code: MMs00588475

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CC(=O)NN

InChI:

InChI=1/C16H14N4O2/c17-18-14(21)10-20-16(22)13-9-5-4-8-12(13)15(19-20)11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.76 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -4.11185	SlogP: 0.8847	Reactive groups: 0

Topological Properties
Globularity: 0.0617299	Sterimol/B1: 2.75168	Sterimol/B2: 3.06996	Sterimol/B3: 3.29139
Sterimol/B4: 9.52515	Sterimol/L: 14.3961

Surface and Volume Properties
Accessible surface: 522.029	Positive charged surface: 306.427	Negative charged surface: 215.602	Volume: 272
Hydrophobic surface: 348.056	Hydrophilic surface: 173.973

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.