MMsINC Database Search


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MMsINC code: MMs00504456

Type: Neutral
Formula: C₁₇H₁₂N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C17H12N4O2/c18-9-12-5-1-3-7-14(12)20-16(22)10-21-11-19-15-8-4-2-6-13(15)17(21)23/h1-8,11H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4513 kcal/mol

Physical Properties
Molecular Weight: 304.309 g/mol	logS: -4.3291	SlogP: 2.31258	Reactive groups: 0

Topological Properties
Globularity: 0.0617935	Sterimol/B1: 2.90865	Sterimol/B2: 3.27383	Sterimol/B3: 4.29649
Sterimol/B4: 6.68462	Sterimol/L: 16.3784

Surface and Volume Properties
Accessible surface: 539.662	Positive charged surface: 300.674	Negative charged surface: 238.988	Volume: 281.125
Hydrophobic surface: 367.181	Hydrophilic surface: 172.481

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.