MMsINC Database Search


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MMsINC code: MMs00804975

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=C(Nc1ccc(cc1)C#N)C(=O)NCc1ncccc1

InChI:

InChI=1/C15H12N4O2/c16-9-11-4-6-12(7-5-11)19-15(21)14(20)18-10-13-3-1-2-8-17-13/h1-8H,10H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2879 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -2.77315	SlogP: 1.47458	Reactive groups: 0

Topological Properties
Globularity: 0.0396673	Sterimol/B1: 2.78562	Sterimol/B2: 2.96055	Sterimol/B3: 4.7977
Sterimol/B4: 5.32746	Sterimol/L: 18.174

Surface and Volume Properties
Accessible surface: 529.377	Positive charged surface: 308.53	Negative charged surface: 220.847	Volume: 261.25
Hydrophobic surface: 337.439	Hydrophilic surface: 191.938

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.