MMsINC Database Search


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MMsINC code: MMs00334865

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1036 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -2.91321	SlogP: 2.226	Reactive groups: 0

Topological Properties
Globularity: 0.0481124	Sterimol/B1: 2.44821	Sterimol/B2: 3.49251	Sterimol/B3: 3.85514
Sterimol/B4: 5.39287	Sterimol/L: 18.4716

Surface and Volume Properties
Accessible surface: 538.856	Positive charged surface: 345.792	Negative charged surface: 193.064	Volume: 275.5
Hydrophobic surface: 411.265	Hydrophilic surface: 127.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.