MMsINC Database Search


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MMsINC code: MMs00133059

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)C(Cc1cccnc1)C#N

InChI:

InChI=1/C15H13N3O/c16-10-13(9-12-5-4-8-17-11-12)15(19)18-14-6-2-1-3-7-14/h1-8,11,13H,9H2,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7986 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -2.29205	SlogP: 2.40255	Reactive groups: 0

Topological Properties
Globularity: 0.0397196	Sterimol/B1: 3.12357	Sterimol/B2: 3.21577	Sterimol/B3: 3.44322
Sterimol/B4: 5.31167	Sterimol/L: 16.3745

Surface and Volume Properties
Accessible surface: 486.926	Positive charged surface: 288.872	Negative charged surface: 198.054	Volume: 248.875
Hydrophobic surface: 379.695	Hydrophilic surface: 107.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.