MMsINC Database Search


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MMsINC code: MMs00588251

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1cccc1-c1cc(nc(NC(=O)C)c1C#N)C1CC1

InChI:

InChI=1/C15H13N3O2/c1-9(19)17-15-12(8-16)11(14-3-2-6-20-14)7-13(18-15)10-4-5-10/h2-3,6-7,10H,4-5H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7883 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.6071	SlogP: 3.04908	Reactive groups: 0

Topological Properties
Globularity: 0.049722	Sterimol/B1: 2.94653	Sterimol/B2: 3.05951	Sterimol/B3: 3.58721
Sterimol/B4: 8.36078	Sterimol/L: 14.224

Surface and Volume Properties
Accessible surface: 504.105	Positive charged surface: 280.763	Negative charged surface: 223.342	Volume: 257.25
Hydrophobic surface: 337.413	Hydrophilic surface: 166.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.