MMsINC Database Search


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MMsINC code: MMs02999510

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O(C)c1ccc(cc1)CNc1ncc(cn1)C#N

InChI:

InChI=1/C13H12N4O/c1-18-12-4-2-10(3-5-12)7-15-13-16-8-11(6-14)9-17-13/h2-5,8-9H,7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.03 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -2.85515	SlogP: 2.23538	Reactive groups: 0

Topological Properties
Globularity: 0.0502383	Sterimol/B1: 2.35331	Sterimol/B2: 3.40274	Sterimol/B3: 3.48905
Sterimol/B4: 4.68393	Sterimol/L: 18.0638

Surface and Volume Properties
Accessible surface: 488.973	Positive charged surface: 346.299	Negative charged surface: 142.674	Volume: 233.25
Hydrophobic surface: 344.421	Hydrophilic surface: 144.552

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.