MMsINC Database Search


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MMsINC code: MMs02858375

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

o1cccc1CNC(=O)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C14H11N3O2/c15-8-12(7-11-3-1-5-16-9-11)14(18)17-10-13-4-2-6-19-13/h1-7,9H,10H2,(H,17,18)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6623 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.68512	SlogP: 2.16438	Reactive groups: 0

Topological Properties
Globularity: 0.0635426	Sterimol/B1: 2.37521	Sterimol/B2: 2.42495	Sterimol/B3: 4.19675
Sterimol/B4: 7.47105	Sterimol/L: 14.5652

Surface and Volume Properties
Accessible surface: 489.165	Positive charged surface: 288.274	Negative charged surface: 200.892	Volume: 239.75
Hydrophobic surface: 355.844	Hydrophilic surface: 133.321

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.