MMsINC Database Search


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MMsINC code: MMs03813569

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C(Nc1ncccn1)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C18H14N4O2/c23-16(13-6-2-1-3-7-13)21-15-9-4-8-14(12-15)17(24)22-18-19-10-5-11-20-18/h1-12H,(H,21,23)(H,19,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6505 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -4.82946	SlogP: 2.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0109668	Sterimol/B1: 2.59002	Sterimol/B2: 2.98341	Sterimol/B3: 3.4058
Sterimol/B4: 7.50458	Sterimol/L: 18.645

Surface and Volume Properties
Accessible surface: 571.546	Positive charged surface: 346.889	Negative charged surface: 224.657	Volume: 298.25
Hydrophobic surface: 456.185	Hydrophilic surface: 115.361

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.