MMsINC Database Search


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MMsINC code: MMs01349432

Type: Neutral
Formula: C₁₂H₈N₄O

SMILES:

O=C(Nc1ccc(cc1)C#N)c1nccnc1

InChI:

InChI=1/C12H8N4O/c13-7-9-1-3-10(4-2-9)16-12(17)11-8-14-5-6-15-11/h1-6,8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4204 kcal/mol

Physical Properties
Molecular Weight: 224.223 g/mol	logS: -1.34244	SlogP: 1.60058	Reactive groups: 0

Topological Properties
Globularity: 0.0147468	Sterimol/B1: 2.10285	Sterimol/B2: 2.61614	Sterimol/B3: 2.97966
Sterimol/B4: 4.93957	Sterimol/L: 16.1103

Surface and Volume Properties
Accessible surface: 436.155	Positive charged surface: 278.582	Negative charged surface: 157.574	Volume: 207.125
Hydrophobic surface: 282.209	Hydrophilic surface: 153.946

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.